Information card for entry 2230212

Structure parameters

• Chemical name: <i>rac</i>-2,2'-(Thiane-2,6-diyl)bis[1-(4-bromophenyl)ethanone]
• Formula: C21 H20 Br2 O2 S
• Calculated formula: C21 H20 Br2 O2 S
• SMILES: Brc1ccc(cc1)C(=O)C[C@H]1S[C@H](CCC1)CC(=O)c1ccc(Br)cc1
• Title of publication: <i>rac</i>-2,2'-(Thiane-2,6-diyl)bis[1-(4-bromophenyl)ethanone]
• Authors of publication: Liu, Li-Qiang; Yang, Jing-Kui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1047
• a: 6.484 ± 0.004 Å
• b: 12.97 ± 0.005 Å
• c: 13.076 ± 0.004 Å
• α: 71.14 ± 0.03°
• β: 79.45 ± 0.04°
• γ: 79.52 ± 0.04°
• Cell volume: 1014.1 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes