Information card for entry 2234382

Structure parameters

• Chemical name: 5-(Prop-2-ynyl)-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepine
• Formula: C17 H13 N
• Calculated formula: C17 H13 N
• SMILES: N1(c2ccccc2C=Cc2c1cccc2)CC#C
• Title of publication: 5-(Prop-2-ynyl)-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepine
• Authors of publication: Yousuf, S.; Khan, M.; Fazal, S.; Butt, M.; Basha, F. Z.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1101
• a: 11.4406 ± 0.0005 Å
• b: 10.0256 ± 0.0004 Å
• c: 22.3155 ± 0.001 Å
• α: 90°
• β: 92.91 ± 0.001°
• γ: 90°
• Cell volume: 2556.26 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes