Information card for entry 2206819

Structure parameters

• Chemical name: Diethyl 4,8-dioxo-2,6-di-p-chlorophenyl-1,3,5,7-tetrahydro-2,3a,4a,6,7a,8a- hexaazacyclopenta[def]fluorene-8b,8c-dicarboxylate
• Formula: C26 H26 Cl2 N6 O6
• Calculated formula: C26 H26 Cl2 N6 O6
• SMILES: CCOC(=O)[C@]12N3CN(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)CN(C1)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Title of publication: Diethyl 4,8-dioxo-2,6-di-<i>p</i>-chlorophenyl-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; Zhou, Bao-Han; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2787 - o2788
• a: 8.3 ± 0.002 Å
• b: 12.698 ± 0.003 Å
• c: 14.428 ± 0.004 Å
• α: 103.836 ± 0.017°
• β: 103.21 ± 0.02°
• γ: 105.087 ± 0.019°
• Cell volume: 1355.3 ± 0.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes