Information card for entry 2224466

Structure parameters

• Chemical name: 5-Bromo-2-[5-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1<i>H</i>- pyrazol-1-yl]pyrimidine
• Formula: C19 H14 Br N5 O2
• Calculated formula: C19 H14 Br N5 O2
• SMILES: Brc1cnc(N2N=C(c3ccccc3)CC2c2ccc(N(=O)=O)cc2)nc1
• Title of publication: 5-Bromo-2-[5-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]pyrimidine
• Authors of publication: Goh, Jia Hao; Fun, Hoong-Kun; Adhikari, Adithya; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3134 - o3135
• a: 6.9709 ± 0.0001 Å
• b: 11.65 ± 0.0002 Å
• c: 12.4365 ± 0.0002 Å
• α: 114.969 ± 0.001°
• β: 103.303 ± 0.001°
• γ: 91.56 ± 0.001°
• Cell volume: 882.12 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.029
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes