Information card for entry 2311204

Structure parameters

• Chemical name: 5-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-5<i>H</i>-dibenzo[<i>b,f</i>]azepine
• Formula: C24 H20 N4
• Calculated formula: C24 H20 N4
• SMILES: N1(c2ccccc2C=Cc2c1cccc2)Cc1nnn(c1)Cc1ccccc1
• Title of publication: 5-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth-yl]-5H-dibenzo[b,f]azepine.
• Authors of publication: Manjunath, B. C.; Kumar, K. S. Vinay; Kumar, S. Madan; Sadashiva, M. P.; Lokanath, N. K.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 12
• Pages of publication: o1763
• a: 11.4339 ± 0.001 Å
• b: 11.714 ± 0.0012 Å
• c: 14.4527 ± 0.0013 Å
• α: 90°
• β: 98.61 ± 0.004°
• γ: 90°
• Cell volume: 1913.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No