Information card for entry 7203742

Structure parameters

• Formula: C10 H12 O S2
• Calculated formula: C10 H12 O S2
• Title of publication: Non-bonded O?S contacts and O?H?S hydrogen bonds in isomeric hydroxyphenyl-1,3-dithianes
• Authors of publication: Ganguly, Nemai C.; Datta, Mrityunjoy; Ghosh, Kumaresh; Bond, Andrew D.
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 34
• Pages of publication: 210
• a: 6.6875 ± 0.0006 Å
• b: 12.1818 ± 0.0012 Å
• c: 12.3924 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1009.56 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No