Information card for entry 4021726

Structure parameters

• Formula: C32 H37 N5 O6
• Calculated formula: C32 H37 N5 O6
• SMILES: Cc1cc2c(cc1C)CN1C(=O)N3C4(C1(C(=O)OCC)N(C2)C(=O)N4Cc1cc(c(cc1C3)C)C)C(=O)OCC.CC#N
• 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: 29.7596 ± 0.0018 Å
• b: 29.7596 ± 0.0018 Å
• c: 14.0373 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12431.9 ± 1.8 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No