Information card for entry 2209070

Structure parameters

• Chemical name: Diethyl 5,10-dihydro-6-iodo-4,11-dioxo-cis-1H,3H,4H,11H-2-oxa-3a,4a,10a,11a- tetraazazbenz[<i>f</i>]indeno[2,1,7-ija]azulene-11b,11c-dicarboxylate
• Formula: C20 H21 I N4 O7
• Calculated formula: C20 H21 I N4 O7
• SMILES: CCOC(=O)[C@@]12N3COCN1C(=O)N1[C@]2(C(=O)OCC)N(C3=O)Cc2c(C1)c(I)ccc2.CCOC(=O)[C@]12N3COCN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)Cc2c(C1)c(I)ccc2
• Title of publication: Diethyl 5,10-dihydro-6-iodo-4,11-dioxo-<i>cis</i>-1<i>H</i>,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: Yun-Feng Chen; Mei Xu; An-Xin Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2254 - o2255
• a: 15.533 ± 0.006 Å
• b: 11.414 ± 0.005 Å
• c: 24.006 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4256 ± 3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes