# data[].attributes._psdi_titles
 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-bromothiophene-2-carboxylic acid)

# data[].attributes._psdi_descriptions
      dataset for  1H nuclear magnetic resonance spectroscopy (1H NMR)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_titles
 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-bromothiophene-2-carboxylic acid)

# data[].attributes._psdi_descriptions
      dataset for  13C nuclear magnetic resonance spectroscopy (13C NMR)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_titles
 1H nuclear magnetic resonance spectroscopy (1H NMR) (2,1,3-benzoselenadiazole)

# data[].attributes._psdi_descriptions
      dataset for  1H nuclear magnetic resonance spectroscopy (1H NMR)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_titles
 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (methyl prop-2-ynoate)

# data[].attributes._psdi_descriptions
      dataset for  1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_descriptions
      
      This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
      The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
      InChI descriptor[cheminf_000113]: InChI=1S/2C36H28OP2.C6H4N2Se.2ClHO4.2Cu/c2*1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32;1-2-4-6-5(3-1)7-9-8-6;2*2-1(3,4)5;;/h2*1-28H;1-4H;2*(H,2,3,4,5);;/q;;;;;2*+1/p-2, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)n[se]n2.c1ccc(cc1)P(c1ccccc1Oc1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1Oc1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.[Cu+].[Cu+], and by the IUPAC name[cheminf_000107]: .
      
      The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
      
      The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-39366

      The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
      Melting point descriptor[CHEMINF_000256]: 
      Boiling point descriptor[CHEMINF_000257]: 
      Refractive index descriptor[CHEMINF_000253]:

      The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
      
        CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
      
        CHMO:0000636 | Fourier transform infrared spectroscopy (FTIR)
      
        CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
      
        CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
      
        CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
      
        CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
      
        CHMO:0000889 | proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR)
      
      The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

      Used ontologies:
      CHEBI - Chemical Entities of Biological Interest
      CHEMINF - chemical information ontology (information entities about chemical entities)
      CHMO - Chemical Methods Ontology
      OBI - Ontology for Biomedical Investigations
    

# data[].attributes._psdi_rights
Attribution-ShareAlike 4.0 International (CC BY-SA 4.0)

# data[].attributes._psdi_titles
 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-chloro-3,5-dimethoxybenzene)

# data[].attributes._psdi_descriptions
      dataset for  13C nuclear magnetic resonance spectroscopy (13C NMR)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_titles
 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-chloro-3,5-dimethoxybenzene)

# data[].attributes._psdi_descriptions
      dataset for  1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_titles
 distortionless enhancement with polarization transfer (DEPT) (methyl prop-2-ynoate)

# data[].attributes._psdi_descriptions
      dataset for  distortionless enhancement with polarization transfer (DEPT)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_descriptions
      
      This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
      The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
      InChI descriptor[cheminf_000113]: InChI=1S/4C18H15P.C6H4N2Se.2ClHO4.2Cu/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5(3-1)7-9-8-6;2*2-1(3,4)5;;/h4*1-15H;1-4H;2*(H,2,3,4,5);;/q;;;;;;;2*+1/p-2, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)n[se]n2.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.[Cu+].[Cu+], and by the IUPAC name[cheminf_000107]: .
      
      The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
      
      The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-39267

      The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
      Melting point descriptor[CHEMINF_000256]: 170.0 (°C)
      Boiling point descriptor[CHEMINF_000257]: 
      Refractive index descriptor[CHEMINF_000253]:

      The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
      
        CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
      
        CHMO:0000889 | proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR)
      
        CHMO:0000636 | Fourier transform infrared spectroscopy (FTIR)
      
        CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
      
        CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
      
        CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
      
      The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

      Used ontologies:
      CHEBI - Chemical Entities of Biological Interest
      CHEMINF - chemical information ontology (information entities about chemical entities)
      CHMO - Chemical Methods Ontology
      OBI - Ontology for Biomedical Investigations
    

# data[].attributes._psdi_rights
Attribution-ShareAlike 4.0 International (CC BY-SA 4.0)

# data[].attributes._psdi_titles
 13C nuclear magnetic resonance spectroscopy (13C NMR) (tetrabutylazanium;iodide)

# data[].attributes._psdi_descriptions
      dataset for  13C nuclear magnetic resonance spectroscopy (13C NMR)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_titles
 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()

# data[].attributes._psdi_descriptions
      dataset for  1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_titles
 13C nuclear magnetic resonance spectroscopy (13C NMR) ()

# data[].attributes._psdi_descriptions
      dataset for  13C nuclear magnetic resonance spectroscopy (13C NMR)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_titles
 1H--1H correlation spectroscopy (1H-1H COSY) (tetrabutylazanium;iodide)

# data[].attributes._psdi_descriptions
      dataset for  1H--1H correlation spectroscopy (1H-1H COSY)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_titles
 heteronuclear multiple bond coherence (HMBC) (1-bromo-2-methoxybenzene)

# data[].attributes._psdi_descriptions
      dataset for  heteronuclear multiple bond coherence (HMBC)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_titles
 correlation spectroscopy (COSY) (methyl prop-2-ynoate)

# data[].attributes._psdi_descriptions
      dataset for  correlation spectroscopy (COSY)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_titles
 Fourier transform infrared spectroscopy (FTIR) ()

# data[].attributes._psdi_descriptions
      dataset for  Fourier transform infrared spectroscopy (FTIR)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_titles
 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-bromo-2-methoxybenzene)

# data[].attributes._psdi_descriptions
      dataset for  13C nuclear magnetic resonance spectroscopy (13C NMR)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_descriptions
      dataset for  electron ionisation mass spectrometry (EI-MS)
      
      
    

# data[].attributes._psdi_rights
Attribution 4.0 International (CC BY 4.0)

# data[].attributes._psdi_descriptions
      
      This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
      The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
      InChI descriptor[cheminf_000113]: InChI=1S/C6H4N2Se/c1-2-4-6-5(3-1)7-9-8-6/h1-4H, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)n[se]n2, and by the IUPAC name[cheminf_000107]: 2,1,3-benzoselenadiazole.
      
      The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
      
      The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-40692

      The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
      Melting point descriptor[CHEMINF_000256]: 76.0 (°C)
      Boiling point descriptor[CHEMINF_000257]: 
      Refractive index descriptor[CHEMINF_000253]:

      The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
      
        CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
      
        CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
      
        CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
      
        CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
      
        CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
      
      The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

      Used ontologies:
      CHEBI - Chemical Entities of Biological Interest
      CHEMINF - chemical information ontology (information entities about chemical entities)
      CHMO - Chemical Methods Ontology
      OBI - Ontology for Biomedical Investigations
    

# data[].attributes._psdi_rights
Attribution-ShareAlike 4.0 International (CC BY-SA 4.0)

# data[].attributes._psdi_descriptions
      
      This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
      The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
      InChI descriptor[cheminf_000113]: InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccccc1Br, and by the IUPAC name[cheminf_000107]: 1-bromo-2-methoxybenzene.
      
      The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
      
      The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-42237

      The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
      Melting point descriptor[CHEMINF_000256]: 
      Boiling point descriptor[CHEMINF_000257]: 
      Refractive index descriptor[CHEMINF_000253]:

      The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
      
        CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
      
        CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
      
        CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
      
        CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
      
        CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
      
      The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

      Used ontologies:
      CHEBI - Chemical Entities of Biological Interest
      CHEMINF - chemical information ontology (information entities about chemical entities)
      CHMO - Chemical Methods Ontology
      OBI - Ontology for Biomedical Investigations
    

# data[].attributes._psdi_rights
Attribution-ShareAlike 4.0 International (CC BY-SA 4.0)

# meta.provider.name
Physical Sciences Data Infrastructure (PSDI)

# meta.provider.description
The Physical Sciences Data Infrastructure (PSDI) is an integrated data infrastructure that directly supports researchers in the physical sciences in the UK to manage, transform and share their data led by the Science and Technology Facilities Council (STFC) and the University of Southampton. As part of this ecosystem, PSDI serves as an OPTIMADE provider to make some data sources available via OPTIMADE endpoints.