Information card for entry 2108131

Structure parameters

• Formula: C7 H6 O2 S
• Calculated formula: C7 H6 O2 S
• SMILES: Sc1cc(C(=O)O)ccc1
• 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: 4.7811 ± 0.001 Å
• b: 5.7441 ± 0.0009 Å
• c: 25.353 ± 0.005 Å
• α: 90°
• β: 94.49 ± 0.02°
• γ: 90°
• Cell volume: 694.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes