Information card for entry 2006771

Structure parameters

• Chemical name: [3-(4-Bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
• Formula: C18 H14 Br N3 O
• Calculated formula: C18 H14 Br N3 O
• SMILES: Brc1ccc(c2nn(c(c2)CC#N)c2ccc(OC)cc2)cc1
• Title of publication: [3-(4-Bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
• Authors of publication: Malhotra, Sanjay; Parmar, Virinder S.; Errington, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1885 - 1887
• a: 29.896 ± 0.002 Å
• b: 4.1678 ± 0.0004 Å
• c: 28.487 ± 0.002 Å
• α: 90°
• β: 117.742 ± 0.002°
• γ: 90°
• Cell volume: 3141.5 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes