Information card for entry 2229767

Structure parameters

• Chemical name: 4,4'-Dibromo-2,2'-{[(3a<i>S</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro- 1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylidene)}diphenol
• Formula: C21 H24 Br2 N2 O2
• Calculated formula: C21 H24 Br2 N2 O2
• SMILES: Oc1ccc(cc1CN1CN([C@@H]2[C@@H]1CCCC2)Cc1cc(Br)ccc1O)Br
• Title of publication: 4,4'-Dibromo-2,2'-{[(3a<i>S</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylidene)}diphenol
• Authors of publication: Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Dušek, Michal; Fejfarová, Karla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o753
• a: 5.9645 ± 0.0002 Å
• b: 18.5497 ± 0.0004 Å
• c: 9.0494 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1001.22 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0146
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No