Information card for entry 2232585

Structure parameters

• Chemical name: 2,7-Bis(2,6-diisopropylphenyl)benzo[<i>lmn</i>][3,8]phenanthroline- 1,3,6,8(2<i>H</i>,7<i>H</i>)-tetraone
• Formula: C38 H38 N2 O4
• Calculated formula: C38 H38 N2 O4
• SMILES: O=C1N(C(=O)c2ccc3C(=O)N(C(=O)c4ccc1c2c34)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: 2,7-Bis(2,6-diisopropylphenyl)benzo[<i>lmn</i>][3,8]phenanthroline-1,3,6,8(2<i>H</i>,7<i>H</i>)-tetraone
• Authors of publication: Wu, Xiang-Xiang; Zhang, Shu-Ling; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3173
• a: 15.9987 ± 0.0013 Å
• b: 8.56 ± 0.002 Å
• c: 22.951 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3143.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes