Information card for entry 2311165

Structure parameters

• Chemical name: 5-[(4-Benzyl-1<i>H</i>-1,2,3-triazol-1-yl)methyl]-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepine
• Formula: C24 H20 N4
• Calculated formula: C24 H20 N4
• SMILES: n1(nncc1CN1c2c(cccc2)C=Cc2c1cccc2)Cc1ccccc1
• Title of publication: 5-[(4-Benzyl-1H-1,2,3-triazol-1-yl)meth-yl]-5H-dibenzo[b,f]azepine.
• Authors of publication: Manjunath, B. C.; Vinay Kumar, K. S.; Madan Kumar, S.; 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 8
• Pages of publication: o1233
• a: 9.4394 ± 0.001 Å
• b: 22.206 ± 0.003 Å
• c: 9.433 ± 0.0009 Å
• α: 90°
• β: 107.172 ± 0.003°
• γ: 90°
• Cell volume: 1889.1 ± 0.4 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No