Information card for entry 2239478

Structure parameters

• Chemical name: 5-Phenyl-1,2,5-dithiazepane
• Formula: C10 H13 N S2
• Calculated formula: C10 H13 N S2
• SMILES: C1SSCCN(C1)c1ccccc1
• Title of publication: 5-Phenyl-1,2,5-dithiazepane
• Authors of publication: Mitchell, Lauren A.; Mejía, Michelle L.; Keskin, Seyma Gören; Holliday, Bradley J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o285
• a: 9.576 ± 0.0002 Å
• b: 12.231 ± 0.0003 Å
• c: 9.9811 ± 0.0002 Å
• α: 90°
• β: 120.392 ± 0.002°
• γ: 90°
• Cell volume: 1008.38 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0253
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes