Information card for entry 2201026

Structure parameters

• Common name: cis-[4a]-cisoid-[4a,4b]-cis-[4b]-8a,8b-Diethyl-1,3,6,8-tetramethylperhydro- 1,3,6,8-tetraazabiphenylene-2,4,5,7-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(N(C(=O)N(C(=O)[C@@H]21)C)C)CC)C)C
• Title of publication: <i>cis</i>-[4a]-<i>cisoid</i>-[4a,4b]-<i>cis</i>-[4b]-8a,8b-Diethyl-1,3,6,8-tetramethylperhydro-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: o415 - o416
• a: 8.5284 ± 0.0006 Å
• b: 12.2178 ± 0.0009 Å
• c: 16.2102 ± 0.0012 Å
• α: 91.481 ± 0.009°
• β: 101.269 ± 0.008°
• γ: 90.518 ± 0.008°
• Cell volume: 1655.8 ± 0.2 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: 0.0738
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No