Information card for entry 2233380

Structure parameters

• Chemical name: 1,1'-[(2-Phenyl-2,3-dihydro-1<i>H</i>-benzimidazole-1,3- diyl)bis(methylene)]bis(1<i>H</i>-benzotriazole)
• Formula: C27 H22 N8
• Calculated formula: C27 H22 N8
• SMILES: n1nn(c2c1cccc2)CN1C(N(c2c1cccc2)Cn1nnc2c1cccc2)c1ccccc1
• Title of publication: 1,1'-[(2-Phenyl-2,3-dihydro-1<i>H</i>-benzimidazole-1,3-diyl)bis(methylene)]bis(1<i>H</i>-benzotriazole)
• Authors of publication: Rivera, Augusto; Osorio, Hector Jairo; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o301
• a: 9.2721 ± 0.0002 Å
• b: 13.6449 ± 0.0003 Å
• c: 17.1883 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174.61 ± 0.08 ų
• Cell temperature: 120 ± 0.14 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.8
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes