Information card for entry 2211200

Structure parameters

• Chemical name: Diethyl 5,10-dihydro-6-phenylethynyl-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,10<i>a</i>,11<i>a</i>-tetraazabenz[<i>f</i>]indeno[2,1,7-ija]azulene-\ 11b,11c-dicarboxylate
• Formula: C28 H26 N4 O7
• Calculated formula: C28 H26 N4 O7
• SMILES: CCOC(=O)[C@@]12N3Cc4c(CN1C(=O)N1[C@]2(C(=O)OCC)N(C3=O)COC1)cccc4C#Cc1ccccc1.CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)COC1)cccc4C#Cc1ccccc1
• Title of publication: Diethyl 5,10-dihydro-6-phenylethynyl-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; Yan-Fang Cui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4872 - o4873
• a: 15.8491 ± 0.0018 Å
• b: 9.4801 ± 0.0011 Å
• c: 34.707 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5214.8 ± 1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes