Information card for entry 2213497

Structure parameters

• Chemical name: {2-Methylidene-3-[(phenylsulfanyl)methyl]but-3-en-1-ylsulfanyl}benzene
• Formula: C18 H18 S2
• Calculated formula: C18.002 H18 S2
• Title of publication: {2-Methylidene-3-[(phenylsulfanyl)methyl]but-3-en-1-ylsulfanyl}benzene: flip-flop disorder
• Authors of publication: Sathiyanarayanan, K.; George Fernand, A.; Dhanasekaran, V.; Rathore, R. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2504 - o2505
• a: 8.2205 ± 0.0002 Å
• b: 10.1243 ± 0.0003 Å
• c: 18.6848 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1555.08 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes