Information card for entry 4022727

Structure parameters

• Formula: C30 H28 N2 O4
• Calculated formula: C30 H28 N2 O4
• SMILES: C1(=O)c2ccccc2C(=O)N1c1c(C(C)(C)C)cc(N2C(=O)c3ccccc3C2=O)c(c1)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: 5.925 ± 0.003 Å
• b: 8.413 ± 0.004 Å
• c: 12.849 ± 0.007 Å
• α: 71.28 ± 0.006°
• β: 82.247 ± 0.005°
• γ: 80.09 ± 0.005°
• Cell volume: 595.4 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No