Information card for entry 2229602

Structure parameters

• Chemical name: 1,3-Bis[(1<i>H</i>-benzotriazol-1-yl)methyl]-2,3-dihydro-1<i>H</i>-benzimidazole
• Formula: C21 H18 N8
• Calculated formula: C21 H18 N8
• SMILES: N1(CN(c2c1cccc2)Cn1nnc2c1cccc2)Cn1nnc2c1cccc2
• Title of publication: 1,3-Bis[(1<i>H</i>-benzotriazol-1-yl)methyl]-2,3-dihydro-1<i>H</i>-benzimidazole
• Authors of publication: Rivera, Augusto; Maldonado, Mauricio; Casas, José Luis; Dušek, Michal; Fejfarová, Karla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o990
• a: 9.0037 ± 0.0002 Å
• b: 11.5733 ± 0.0003 Å
• c: 18.0167 ± 0.0004 Å
• α: 90°
• β: 103.056 ± 0.002°
• γ: 90°
• Cell volume: 1828.85 ± 0.08 ų
• Cell temperature: 119.9 K
• Ambient diffraction temperature: 120 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: 0.0423
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.45
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes