Information card for entry 2226129

Structure parameters

• Chemical name: 3,5-Bis(4-bromophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C21 H16 Br2 N2
• Calculated formula: C21 H16 Br2 N2
• SMILES: Brc1ccc([C@H]2N(N=C(C2)c2ccc(Br)cc2)c2ccccc2)cc1
• Title of publication: 3,5-Bis(4-bromophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Safwan, A. P.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1279 - o1280
• a: 10.5815 ± 0.0003 Å
• b: 11.2119 ± 0.0003 Å
• c: 15.4569 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1833.79 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes