Information card for entry 4021727

Structure parameters

• Formula: C31 H34 Cl N4 O10
• Calculated formula: C31 H34 Cl N4 O10
• 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: 9.8669 ± 0.0013 Å
• b: 10.4332 ± 0.0013 Å
• c: 15.6359 ± 0.0019 Å
• α: 98.861 ± 0.002°
• β: 93.896 ± 0.002°
• γ: 102.489 ± 0.002°
• Cell volume: 1544.2 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No