Information card for entry 2232150

Structure parameters

• Chemical name: 1,1'-[(2,3,3a,4,5,6,7,7a-Octahydro-1<i>H</i>-1,3-benzimidazole-1,3- diyl)bis(methylene)]bis(1<i>H</i>-benzotriazole)
• Formula: C21 H24 N8
• Calculated formula: C21 H24 N8
• SMILES: n1nn(c2c1cccc2)CN1CN([C@H]2[C@H]1CCCC2)Cn1nnc2c1cccc2.n1nn(c2c1cccc2)CN1CN([C@@H]2[C@@H]1CCCC2)Cn1nnc2c1cccc2
• Title of publication: 1,1'-[(2,3,3a,4,5,6,7,7a-Octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]bis(1<i>H</i>-benzotriazole)
• Authors of publication: Rivera, Augusto; Pacheco, Dency José; Ríos-Motta, Jaime; Pojarová, Michaela; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3071
• a: 11.9474 ± 0.0002 Å
• b: 5.9406 ± 0.0001 Å
• c: 27.3861 ± 0.0004 Å
• α: 90°
• β: 90.861 ± 0.001°
• γ: 90°
• Cell volume: 1943.5 ± 0.05 ų
• Cell temperature: 119.9 K
• Ambient diffraction temperature: 119.9 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: 0.0588
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes