Information card for entry 2215185

Structure parameters

• Chemical name: rac-12a,11b-Diphenyl-1,2,3,4,5,11-hexahydro-2,3,4a,5a,10a,11a-hexaazabenz[f]\ indeno[2,1,8-ija]naphth[2,3-f]azulene-1,4,10-trione chloroform solvate
• Formula: C26 H21 Cl3 N6 O3
• Calculated formula: C26 H21 Cl3 N6 O3
• SMILES: O=C1c2ccccc2N2N1CN1C(=O)N[C@]3([C@@]1(N(C2)C(=O)N3)c1ccccc1)c1ccccc1.ClC(Cl)Cl.O=C1c2ccccc2N2N1CN1C(=O)N[C@@]3([C@]1(N(C2)C(=O)N3)c1ccccc1)c1ccccc1.ClC(Cl)Cl
• Title of publication: <i>rac</i>-12a,11b-Diphenyl-1,2,3,4,5,11-hexahydro-2,3,4a,5a,10a,11a-hexaazabenz[<i>f</i>]indeno[2,1,8-<i>ija</i>]naphth[2,3-<i>f</i>]azulene-1,4,10-trione chloroform solvate
• Authors of publication: Hu, Sheng-Li; Zhang, Jian-Min; Yan, Gang; Wang, Shuai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3909 - o3909
• a: 17.3315 ± 0.0012 Å
• b: 8.4507 ± 0.0006 Å
• c: 17.7874 ± 0.0012 Å
• α: 90°
• β: 94.652 ± 0.001°
• γ: 90°
• Cell volume: 2596.6 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes