Information card for entry 2234461

Structure parameters

• Chemical name: 4-(carbazol-9-yl)benzonitrile
• Formula: C19 H12 N2
• Calculated formula: C19 H12 N2
• SMILES: c12ccccc1c1c(cccc1)n2c1ccc(cc1)C#N
• Title of publication: Polymorph of 4-(carbazol-9-yl)benzonitrile
• Authors of publication: Xie, Yu-Zhong; Jin, Jing-Yi; Qu, Xiao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1199
• a: 15.578 ± 0.0017 Å
• b: 8.054 ± 0.003 Å
• c: 23.078 ± 0.005 Å
• α: 90 ± 0.003°
• β: 93.088 ± 0.003°
• γ: 90 ± 0.004°
• Cell volume: 2891.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1476
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes