Information card for entry 4022728

Structure parameters

• Formula: C81 H93 Cl2 N9 O14
• Calculated formula: C81 H91 Cl2 N9 O14
• SMILES: C1(=O)c2ccccc2C(=O)N1c1c(cc(c(c1)C(C)(C)C)N1C(=O)c2c(c3C(=O)N(C(=O)c3c(c2C1=O)c1ccc(cc1)Cl)c1c(cc(c(c1)C(C)(C)C)N1C(=O)c2ccccc2C1=O)C(C)(C)C)c1ccc(cc1)Cl)C(C)(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.O
• Title of publication: Two-Dimensional Scaffolds for the Parallel Alignment of Rod-Shaped Conjugated Molecules
• Authors of publication: Zhenzhen Dong; Xiaozhong Liu; Glenn P. A. Yap; Joseph M. Fox
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 617 - 625
• a: 14.719 ± 0.002 Å
• b: 15.941 ± 0.003 Å
• c: 34.242 ± 0.005 Å
• α: 90°
• β: 97.345 ± 0.003°
• γ: 90°
• Cell volume: 7968 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2336
• Weighted residual factors for all reflections included in the refinement: 0.245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.619
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No