Information card for entry 2219988

Structure parameters

• Chemical name: 11<i>H</i>-Dibenzo[b,e]azepine-6-carbonitrile
• Formula: C15 H10 N2
• Calculated formula: C15 H10 N2
• SMILES: N1=C(c2c(Cc3c1cccc3)cccc2)C#N
• Title of publication: 11<i>H</i>-Dibenzo[<i>b</i>,<i>e</i>]azepine-6-carbonitrile
• Authors of publication: Fan, Guo-Dong; Xiao, Yu-Liang; You, Gui-Rong; Duan, Gui-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2126
• a: 10.125 ± 0.002 Å
• b: 10.275 ± 0.002 Å
• c: 12.749 ± 0.003 Å
• α: 105.96 ± 0.03°
• β: 99.18 ± 0.02°
• γ: 109.04 ± 0.03°
• Cell volume: 1159.2 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes