Information card for entry 4021734

Structure parameters

• Formula: C29 H34 Cl3 N4 O9.5
• Calculated formula: C29 H34 Cl3 N4 O9.5
• 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: 22.813 ± 0.005 Å
• b: 14.951 ± 0.003 Å
• c: 18.936 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6458 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No