Information card for entry 2209487

Structure parameters

• Chemical name: (13bR,13cS)-rel-11b,11c-Diphenyl-6,11-dihydro- 1H,3H,4H,13H-2-oxa-3a,4a,5a,11a,12a,13a-hexaazabenz[f]indeno[2,1,8- ija]naphth[2,3-f]azulene-4,6,11,13-tetrone chloroform solvate
• Formula: C29 H23 Cl3 N6 O5
• Calculated formula: C29 H23 Cl3 N6 O5
• SMILES: c12ccccc1C(=O)N1CN3C(=O)N4C5(C3(c3ccccc3)N(CN1C2=O)C(=O)N5COC4)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: (13b<i>R</i>,13c<i>S</i>)-<i>rel</i>-11b,11c-Diphenyl-6,11-dihydro-1<i>H</i>,3<i>H</i>,4<i>H</i>,13<i>H</i>-2-oxa-3a,4a,5a,11a,12a,13a-hexaazabenz[<i>f</i>]indeno[2,1,8-<i>ija</i>]naphth[2,3-<i>f</i>]azulene-4,6,11,13-tetrone chloroform solvate
• Authors of publication: Hu, Sheng-li; Guo, Hui-Zhen; She, Neng-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2945 - o2946
• a: 8.22 ± 0.0014 Å
• b: 13.441 ± 0.002 Å
• c: 13.883 ± 0.002 Å
• α: 69.674 ± 0.003°
• β: 83.711 ± 0.003°
• γ: 81.077 ± 0.004°
• Cell volume: 1418.4 ± 0.4 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: 0.2107
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes