Information card for entry 2017040

Structure parameters

• Common name: 2,4,6,8-tetrakis(4-methoxyphenyl)-2,4,6,8-tetraazabicyclo[3.3.0]octane
• Chemical name: 1,3,4,6-tetrakis(4-methoxyphenyl)octahydroimidazo[4,5-<i>d</i>]imidazole
• Formula: C32 H34 N4 O4
• Calculated formula: C32 H34 N4 O4
• SMILES: COc1ccc(cc1)N1CN([C@H]2[C@@H]1N(CN2c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC
• 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: 9.889 ± 0.004 Å
• b: 11.996 ± 0.005 Å
• c: 12.312 ± 0.005 Å
• α: 89.495 ± 0.005°
• β: 74.381 ± 0.005°
• γ: 82.332 ± 0.005°
• Cell volume: 1393.5 ± 1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.0529
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes