Information card for entry 2228385

Structure parameters

• Chemical name: (<i>Z</i>)-<i>N</i>-[3-(4-Bromobenzoyl)-1,3-thiazolidin-2-ylidene]cyanamide
• Formula: C11 H8 Br N3 O S
• Calculated formula: C11 H8 Br N3 O S
• SMILES: Brc1ccc(cc1)C(=O)N1CCS/C1=N\C#N
• Title of publication: (<i>Z</i>)-<i>N</i>-[3-(4-Bromobenzoyl)-1,3-thiazolidin-2-ylidene]cyanamide
• Authors of publication: Li, Jiu-Ming; Yong, Jian-Ping; Huang, Feng-lan; Sun, Li-mei; Xu, Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3206
• a: 16.579 ± 0.003 Å
• b: 5.6471 ± 0.0011 Å
• c: 13.611 ± 0.003 Å
• α: 90°
• β: 112.91 ± 0.03°
• γ: 90°
• Cell volume: 1173.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes