Information card for entry 2209998

Structure parameters

• Common name: 2-(4-bromo-benzoyl)-3,3-bis-methylsulfanyl-acrylonitrile
• Chemical name: 2-(4-Bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
• Formula: C11 H10 Br N S2
• Calculated formula: C11 H10 Br N S2
• SMILES: Brc1ccc(cc1)C(=C(SC)SC)C#N
• Title of publication: 2-(4-Bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
• Authors of publication: Tao Peng; Ying Fu; Chu-Yi Yu; Li-Ben Wang; Zhi-Tang Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3382 - o3383
• a: 8.558 ± 0.01 Å
• b: 7.285 ± 0.009 Å
• c: 20.04 ± 0.02 Å
• α: 90°
• β: 90.01 ± 0.008°
• γ: 90°
• Cell volume: 1249 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0823
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No