Information card for entry 4021724

Structure parameters

• Formula: C26 H26 N4 O6
• Calculated formula: C26 H26 N4 O6
• SMILES: c1c2c(ccc1)CN1C(=O)N3Cc4ccccc4CN4C(=O)N(C2)C1(C34C(=O)OCC)C(=O)OCC
• 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: 15.698 ± 0.003 Å
• b: 9.7251 ± 0.0016 Å
• c: 16.164 ± 0.003 Å
• α: 90°
• β: 108.106 ± 0.003°
• γ: 90°
• Cell volume: 2345.6 ± 0.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No