Information card for entry 2203308

Structure parameters

• Chemical name: 5-(4-Bromophenyl)-3-phenyl-1-(3-phenylpropyl)-1H-pyrazole
• Formula: C24 H21 Br N2
• Calculated formula: C24 H21 Br N2
• SMILES: Brc1ccc(c2n(nc(c2)c2ccccc2)CCCc2ccccc2)cc1
• Title of publication: 5-(4-Bromophenyl)-3-phenyl-1-(3-phenylpropyl)-1<i>H</i>-pyrazole
• Authors of publication: Low, John N.; Cobo, Justo; Arroyabe, Frank; Torres, Harlen; Abonia, Rodrigo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o324 - o326
• a: 5.6755 ± 0.0001 Å
• b: 25.5102 ± 0.0005 Å
• c: 26.5536 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3844.51 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes