Information card for entry 2108130

Structure parameters

• Formula: C7 H6 O2 S
• Calculated formula: C7 H6 O2 S
• SMILES: Sc1c(C(=O)O)cccc1
• 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: 7.84809 ± 0.00013 Å
• b: 5.89857 ± 0.00012 Å
• c: 14.6898 ± 0.0003 Å
• α: 90°
• β: 100.338 ± 0.0018°
• γ: 90°
• Cell volume: 668.99 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes