Information card for entry 2201021

Structure parameters

• Common name: cis-[4a]-cisoid-[4a,4b]-cis-[4b]-1,3,4b,5,7,8b-Hexamethylperhydro-1,3,5,7- tetraazabiphenylene-2,4,6,8-tetraone
• Formula: C14 H20 N4 O4
• Calculated formula: C14 H20 N4 O4
• SMILES: N1(C(=O)N(C(=O)C2C1(C)C1C(=O)N(C(=O)N(C21C)C)C)C)C
• Title of publication: <i>cis</i>-[4a]-<i>cisoid</i>-[4a,4b]-<i>cis</i>-[4b]-1,3,4b,5,7,8b-Hexamethylperhydro-1,3,5,7-tetraazabiphenylene-2,4,6,8-tetraone
• Authors of publication: Näther, Christian; Krüger, Oliver; Wille, Uta
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o405 - o406
• a: 8.4422 ± 0.0006 Å
• b: 14.0159 ± 0.0011 Å
• c: 12.7803 ± 0.0008 Å
• α: 90°
• β: 104.445 ± 0.008°
• γ: 90°
• Cell volume: 1464.42 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes