Information card for entry 2216547

Structure parameters

• Chemical name: Diethyl 5,10-dihydro-6,9-dibromo-4,11-dioxo-cis-1H,3H,4H,11H-2-oxa-3a,4a, 10a,11a-tetraazabenz[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxylate
• Formula: C20 H20 Br2 N4 O7
• Calculated formula: C20 H20 Br2 N4 O7
• SMILES: CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)COC1)c(Br)ccc4Br
• Title of publication: Diethyl 5,10-dihydro-6,9-dibromo-4,11-dioxo-<i>cis</i>-1H,3<i>H</i>,4<i>H</i>,11<i>H</i>-2-oxa-3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7-<i>ija</i>]azulene-11b,11c-dicarboxylate
• Authors of publication: Kunru Wang; Jing Li; Nengfang She
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4541 - o4541
• a: 10.643 ± 0.0012 Å
• b: 11.2669 ± 0.0013 Å
• c: 18.673 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2239.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes