Information card for entry 2223753

Structure parameters

• Chemical name: Diethyl 6,13-dioxo-5,7,12,13b,13c,14-hexahydro-6<i>H</i>,13<i>H</i>-5a,6a,12a,13a- tetraazabenz[5,6]azuleno[2,1,8-<i>ija</i>]benz[<i>f</i>]azulene-13b,13c- dicarboxylate 1,2-dichloroethane solvate
• Formula: C28 H30 Cl2 N4 O6
• Calculated formula: C28 H30 Cl2 N4 O6
• SMILES: CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)Cc2c(C1)cccc2)cccc4.ClCCCl
• Title of publication: Diethyl 6,13-dioxo-5,7,12,13b,13c,14-hexahydro-6<i>H</i>,13<i>H</i>-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-<i>ija</i>]benz[<i>f</i>]azulene-13b,13c-dicarboxylate 1,2-dichloroethane solvate
• Authors of publication: Liu, Hong-Xia; Wang, Zhi-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2746 - o2747
• a: 8.9468 ± 0.001 Å
• b: 11.1544 ± 0.0013 Å
• c: 15.626 ± 0.0018 Å
• α: 69.257 ± 0.002°
• β: 82.688 ± 0.002°
• γ: 76.892 ± 0.002°
• Cell volume: 1418.4 ± 0.3 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: 0.0734
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.1881
• 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: Yes
• Has Fobs: Yes