Information card for entry 2206595

Structure parameters

• Chemical name: Diethyl 4,8-dioxo-2,6-diphenyl-1,3,5,7-tetrahydro-2,3a,4a,6,7a,8a- hexaazacyclopenta[def]fluorene-8b,8c-dicarboxylate
• Formula: C26 H28 N6 O6
• Calculated formula: C26 H28 N6 O6
• SMILES: CCOC(=O)[C@]12N3CN(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)CN(C1)c1ccccc1)c1ccccc1
• Title of publication: Diethyl 4,8-dioxo-2,6-diphenyl-1,3,5,7-tetrahydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
• Authors of publication: Yin, Guo-Dong; Chen, Yun-Feng; Zhou, Bao-Han; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2467 - o2469
• a: 18.0634 ± 0.0016 Å
• b: 15.1108 ± 0.0013 Å
• c: 18.8377 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5141.8 ± 0.8 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes