Information card for entry 2108132

Structure parameters

• Formula: C7 H6 O2 S
• Calculated formula: C7 H6 O2 S
• SMILES: Sc1ccc(C(=O)O)cc1
• Title of publication: Exploring the rare S—H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid
• Authors of publication: Pavan, Mysore. S; Sarkar, Sounak; Row, Tayur N. Guru
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 626 - 633
• a: 3.863 ± 0.0003 Å
• b: 6.0337 ± 0.0006 Å
• c: 14.4721 ± 0.001 Å
• α: 91.302 ± 0.007°
• β: 93.062 ± 0.007°
• γ: 92.925 ± 0.008°
• Cell volume: 336.29 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes