Information card for entry 7203743

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: 14.5782 ± 0.0007 Å
• b: 5.4156 ± 0.0003 Å
• c: 13.0424 ± 0.0007 Å
• α: 90°
• β: 104.479 ± 0.001°
• γ: 90°
• Cell volume: 996.99 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0359
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No