Information card for entry 2240430

Structure parameters

• Chemical name: 2-(3-Bromophenyl)-1,3-dithiane
• Formula: C10 H11 Br S2
• Calculated formula: C10 H11 Br S2
• SMILES: Brc1cc(C2SCCCS2)ccc1
• Title of publication: Crystal structure of 2-(3-bromophenyl)-1,3-dithiane
• Authors of publication: Zukerman-Schpector, Julio; Caracelli, Ignez; Stefani, Hélio A.; Gozhina, Olga; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o179 - o180
• a: 8.9821 ± 0.0004 Å
• b: 11.3871 ± 0.0005 Å
• c: 11.055 ± 0.0005 Å
• α: 90°
• β: 99.604 ± 0.003°
• γ: 90°
• Cell volume: 1114.86 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes