Information card for entry 4022726

Structure parameters

• Formula: C46 H42 Cl2 N2 O6
• Calculated formula: C42 H34 Cl2 N2 O4
• SMILES: Clc1ccc(cc1)c1c2C(=O)N(C(=O)c2c(c2C(=O)N(C(=O)c12)c1c(cccc1)C(C)(C)C)c1ccc(Cl)cc1)c1c(cccc1)C(C)(C)C
• 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: 10.342 ± 0.003 Å
• b: 8.616 ± 0.003 Å
• c: 22.954 ± 0.008 Å
• α: 90°
• β: 94.343 ± 0.005°
• γ: 90°
• Cell volume: 2039.3 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No