Information card for entry 2225751

Structure parameters

• Chemical name: 2,2'-[(3a<i>RS</i>,7a<i>RS</i>)-Perhydrobenzimidazole- 1,3-diyl)bis(methylene)]diphenol
• Formula: C21 H26 N2 O2
• Calculated formula: C21 H26 N2 O2
• SMILES: Oc1c(CN2CN([C@@H]3[C@@H]2CCCC3)Cc2c(O)cccc2)cccc1.Oc1c(CN2CN([C@H]3[C@H]2CCCC3)Cc2c(O)cccc2)cccc1
• Title of publication: 2,2'-[(3a<i>RS</i>,7a<i>RS</i>)-Perhydrobenzimidazole-1,3-diyl)bis(methylene)]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: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o931
• a: 5.5177 ± 0.0001 Å
• b: 12.0432 ± 0.0004 Å
• c: 14.3752 ± 0.0004 Å
• α: 69.705 ± 0.003°
• β: 89.341 ± 0.002°
• γ: 81.751 ± 0.002°
• Cell volume: 885.92 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 2.41
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes