Information card for entry 2217136

Structure parameters

• Chemical name: Diethyl 2-tert-butyl-6,9-dibromo-4,11-dioxo-5,10-dihydro-cis-1H,3H,4H,11H- 2-azo-3a,4a,10a,11a-tetraazabenz[f]indeno[2,1,7-ija]azulene-11b,11c- dicarboxylate
• Formula: C24 H29 Br2 N5 O6
• Calculated formula: C24 H29 Br2 N5 O6
• Title of publication: Diethyl 2-<i>tert</i>-butyl-6,9-dibromo-4,11-dioxo-5,10-dihydro-<i>cis</i>-1<i>H</i>,3<i>H</i>,4<i>H</i>,11<i>H</i>-2-azo-3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7-<i>ija</i>]azulene-11b,11c-dicarboxylate
• Authors of publication: Jing Qin; Hui-Zhen Guo; Li-Ping Cao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o37 - o38
• a: 10.4151 ± 0.0008 Å
• b: 11.3801 ± 0.0008 Å
• c: 23.1649 ± 0.0017 Å
• α: 90°
• β: 92.692 ± 0.001°
• γ: 90°
• Cell volume: 2742.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1541
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes