Crystal and molecular structure of 2-mercaptobenzothiozole — A redetermination

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10 Citations (Scopus)

Abstract

The structure of the title compound, C7H5NS2, was re-determined in order to verify the presence of any discrepancies like shorter bond-length between two of the carbon atoms or the presence of unusual hydrogen bonding which were reported in the earlier literature. The crystals are monoclinic, space group P21/n with cell parameters a = 8.014(2) Å, b = 6.004(2)Å, c = 15.393(2)Å, ß = 100.72(2)°, Dc = 1.526 g cm-3, which agree well with those reported earlier. The present work does not have the discrepancies reported earlier. The structure was refined by full-matrix least-squares refinement to a final R = 0.035 for 1017 unique reflections.

Original languageEnglish (US)
Pages (from-to)225-228
Number of pages4
JournalZeitschrift fur Kristallographie - New Crystal Structures
Volume171
Issue number3-4
DOIs
StatePublished - 1985

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Bond length
Molecular structure
Hydrogen bonds
molecular structure
Carbon
Crystal structure
Atoms
Crystals
crystal structure
carbon
hydrogen
matrices
cells
crystals
atoms

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

Cite this

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title = "Crystal and molecular structure of 2-mercaptobenzothiozole — A redetermination",
abstract = "The structure of the title compound, C7H5NS2, was re-determined in order to verify the presence of any discrepancies like shorter bond-length between two of the carbon atoms or the presence of unusual hydrogen bonding which were reported in the earlier literature. The crystals are monoclinic, space group P21/n with cell parameters a = 8.014(2) {\AA}, b = 6.004(2){\AA}, c = 15.393(2){\AA}, {\ss} = 100.72(2)°, Dc = 1.526 g cm-3, which agree well with those reported earlier. The present work does not have the discrepancies reported earlier. The structure was refined by full-matrix least-squares refinement to a final R = 0.035 for 1017 unique reflections.",
author = "Akella Radha",
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TY - JOUR

T1 - Crystal and molecular structure of 2-mercaptobenzothiozole — A redetermination

AU - Radha, Akella

PY - 1985

Y1 - 1985

N2 - The structure of the title compound, C7H5NS2, was re-determined in order to verify the presence of any discrepancies like shorter bond-length between two of the carbon atoms or the presence of unusual hydrogen bonding which were reported in the earlier literature. The crystals are monoclinic, space group P21/n with cell parameters a = 8.014(2) Å, b = 6.004(2)Å, c = 15.393(2)Å, ß = 100.72(2)°, Dc = 1.526 g cm-3, which agree well with those reported earlier. The present work does not have the discrepancies reported earlier. The structure was refined by full-matrix least-squares refinement to a final R = 0.035 for 1017 unique reflections.

AB - The structure of the title compound, C7H5NS2, was re-determined in order to verify the presence of any discrepancies like shorter bond-length between two of the carbon atoms or the presence of unusual hydrogen bonding which were reported in the earlier literature. The crystals are monoclinic, space group P21/n with cell parameters a = 8.014(2) Å, b = 6.004(2)Å, c = 15.393(2)Å, ß = 100.72(2)°, Dc = 1.526 g cm-3, which agree well with those reported earlier. The present work does not have the discrepancies reported earlier. The structure was refined by full-matrix least-squares refinement to a final R = 0.035 for 1017 unique reflections.

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