Information card for entry 2201025

Structure parameters

• Common name: cis-[4a]-transoid-[4a,4b]-cis-[4b]-1,3,6,8,8a,8b-Hexamethylperhydro- 1,3,6,8-tetraazabiphenylene-2,4,5,7-tetraone
• Formula: C14 H20 N4 O4
• Calculated formula: C14 H20 N4 O4
• SMILES: N1(C(=O)N(C(=O)[C@H]2[C@]1(C)[C@@]1(N(C(=O)N(C(=O)[C@H]21)C)C)C)C)C.N1(C(=O)N(C(=O)[C@@H]2[C@@]1(C)[C@]1(N(C(=O)N(C(=O)[C@@H]21)C)C)C)C)C
• Title of publication: <i>cis</i>-[4a]-<i>transoid</i>-[4a,4b]-<i>cis</i>-[4b]-1,3,6,8,8a,8b-Hexamethylperhydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-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: o413 - o414
• a: 7.6398 ± 0.0006 Å
• b: 8.6267 ± 0.0007 Å
• c: 12.3084 ± 0.001 Å
• α: 71.483 ± 0.009°
• β: 80.128 ± 0.01°
• γ: 72.521 ± 0.009°
• Cell volume: 731.09 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes