Information card for entry 4021725

Structure parameters

• Formula: C30 H35 N4 O10.5
• Calculated formula: C30 H35 N4 O10.5
• SMILES: COc1cc2CN3C(=O)N4Cc5cc(c(cc5CN5C(=O)N(Cc2cc1OC)C3(C45C(=O)OCC)C(=O)OCC)OC)OC.O
• Title of publication: Substituent Effects Control the Self-Association of Molecular Clips in the Crystalline State
• Authors of publication: Zhi-Guo Wang; Bao-Han Zhou; Yun-Feng Chen; Guo-Dong Yin; Yi-Tao Li; An-Xin Wu; Lyle Isaacs
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4502 - 4508
• a: 18.3914 ± 0.0016 Å
• b: 12.5889 ± 0.0011 Å
• c: 32.662 ± 0.003 Å
• α: 90°
• β: 122.009 ± 0.004°
• γ: 90°
• Cell volume: 6412.4 ± 1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No