Information card for entry 2221314

Structure parameters

• Chemical name: Diethyl 2,6-(2,4-dichlorophenyl)-4,8-dioxo-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>- 2,3a,4a,6,7a,8a-hexaazacyclopenta[def]fluorene-8b,8c-dicarboxylate
• Formula: C28 H28 Cl4 N6 O6
• Calculated formula: C28 H28 Cl4 N6 O6
• SMILES: CCOC(=O)[C@]12N3CN(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)CN(C1)Cc1ccc(cc1Cl)Cl)Cc1ccc(cc1Cl)Cl
• Title of publication: Diethyl 2,6-(2,4-dichlorophenyl)-4,8-dioxo-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
• Authors of publication: Ding, Jiao-yang; Ren, Xiao-jie; Zhu, Yan-ping; She, Neng-fang; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o674
• a: 10.003 ± 0.0011 Å
• b: 27.1742 ± 0.0015 Å
• c: 11.2427 ± 0.0002 Å
• α: 90°
• β: 93.716 ± 0.004°
• γ: 90°
• Cell volume: 3049.6 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes