Information card for entry 2008218

Structure parameters

• Chemical name: 2-[5-(3-Bromophenyl)pyrazol-3-yl]-3-(pyrrol-2-yl)acrylonitrile
• Formula: C16 H11 Br N4
• Calculated formula: C16 H11 Br N4
• SMILES: Brc1cc(c2[nH]nc(/C(=C\c3[nH]ccc3)C#N)c2)ccc1
• Title of publication: (<i>E</i>)-2-[5-(3-Bromophenyl)pyrazol-3-yl]-3-(pyrrol-2-yl)acrylonitrile
• Authors of publication: Kumar, A.; Parmar, V. S.; Errington, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 456 - 457
• a: 12.9598 ± 0.0016 Å
• b: 53.6 ± 0.003 Å
• c: 8.2907 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5759.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes