Information card for entry 2212275

Structure parameters

• Chemical name: 4-(3-Bromothien-2-yl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C16 H14 Br N3 O S
• Calculated formula: C16 H14 Br N3 O S
• SMILES: Brc1sc(cc1)/C=N/C1C(=O)N(N(C=1C)C)c1ccccc1
• Title of publication: 4-(3-Bromothien-2-yl)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Yun-Fa Zheng; Chun-Niu Zhang; Ming-Hua Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o685 - o686
• a: 9.2439 ± 0.0012 Å
• b: 7.3436 ± 0.001 Å
• c: 24.218 ± 0.003 Å
• α: 90°
• β: 101.003 ± 0.004°
• γ: 90°
• Cell volume: 1613.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes