Information card for entry 2232168

Structure parameters

• Chemical name: 4,4'-Di-<i>tert</i>-butyl-2,2'-[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a- octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]diphenol
• Formula: C29 H42 N2 O2
• Calculated formula: C29 H42 N2 O2
• SMILES: Oc1c(CN2CN([C@H]3CCCC[C@H]23)Cc2c(O)ccc(c2)C(C)(C)C)cc(cc1)C(C)(C)C.Oc1c(CN2CN([C@@H]3CCCC[C@@H]23)Cc2c(O)ccc(c2)C(C)(C)C)cc(cc1)C(C)(C)C
• Title of publication: 4,4'-Di-<i>tert</i>-butyl-2,2'-[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]diphenol
• 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: o2923
• a: 6.2383 ± 0.0002 Å
• b: 14.2296 ± 0.0005 Å
• c: 15.653 ± 0.0006 Å
• α: 105.942 ± 0.003°
• β: 95.737 ± 0.003°
• γ: 98.041 ± 0.003°
• Cell volume: 1308.87 ± 0.08 ų
• Cell temperature: 119.9 K
• Ambient diffraction temperature: 119.9 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: 0.0688
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes