Information card for entry 2017039

Structure parameters

• Common name: 2,4,6,8-tetrakis(4-chlorophenyl)-2,4,6,8-tetraazabicyclo[3.3.0]octane
• Chemical name: 1,3,4,6-tetrakis(4-chlorophenyl)octahydroimidazo[4,5-<i>d</i>]imidazole
• Formula: C28 H22 Cl4 N4
• Calculated formula: C28 H22 Cl4 N4
• SMILES: Clc1ccc(cc1)N1CN([C@H]2[C@@H]1N(CN2c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Title of publication: Inter-ring and <i>endo</i> anomeric effects, and hydrogen-bonded supramolecular motifs in two 2,4,6,8-tetraazabicyclo[3.3.0]octane derivatives
• Authors of publication: Zhang, Zhenfeng; Wang, Jiange; Zhang, Guisheng; Li, Jianpin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o146 - o150
• a: 19.368 ± 0.015 Å
• b: 5.88 ± 0.004 Å
• c: 21.894 ± 0.016 Å
• α: 90°
• β: 95.602 ± 0.009°
• γ: 90°
• Cell volume: 2481 ± 3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes