Information card for entry 2201024

Structure parameters

• Common name: cis-[4a]-cisoid-[4a,4b]-cis-[4b]-4b-Ethyl-1,3,5,7,8b-pentamethylperhydro- 1,3,5,7-tetraazabiphenylene-2,4,6,8-tetraone
• Formula: C16 H24 N4 O4
• Calculated formula: C16 H24 N4 O4
• SMILES: N1(C(=O)N(C(=O)[C@@H]2[C@@]1(CC)[C@@]1(C(=O)N(C(=O)N([C@]21C)C)C)C)C)C.N1(C(=O)N(C(=O)[C@H]2[C@]1(CC)[C@]1(C(=O)N(C(=O)N([C@@]21C)C)C)C)C)C
• Title of publication: <i>cis</i>-[4a]-<i>cisoid</i>-[4a,4b]-<i>cis</i>-[4b]-4b-Ethyl-1,3,5,7,8b-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: o411 - o412
• a: 15.2661 ± 0.0009 Å
• b: 14.4367 ± 0.0008 Å
• c: 15.72 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3464.6 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes