Information card for entry 2231626

Structure parameters

• Common name: 4,4'-Diiodo-2,2'-[(3a<i>R</i>,7a<i>R</i>)-2,3,3a,4,5,6,7,7a-octahydro- 1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]diphenol
• Chemical name: 2-({3-[(2-hydroxy-5-iodophenyl)methyl]-octahydro-1<i>H</i>- 1,3-benzodiazol-1-yl}methyl)-4-iodophenol
• Formula: C21 H24 I2 N2 O2
• Calculated formula: C21 H24 I2 N2 O2
• SMILES: Ic1ccc(O)c(CN2CN([C@H]3[C@H]2CCCC3)Cc2c(O)ccc(I)c2)c1
• Title of publication: 4,4'-Diiodo-2,2'-[(3a<i>R</i>,7a<i>R</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; Quiroga, Diego; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2256
• a: 24.5822 ± 0.0012 Å
• b: 6.1121 ± 0.0003 Å
• c: 16.5557 ± 0.001 Å
• α: 90°
• β: 121.119 ± 0.006°
• γ: 90°
• Cell volume: 2129.5 ± 0.2 ų
• Cell temperature: 120.2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes