Information card for entry 4060196

Structure parameters

• Formula: C96 H78 Cl6 N12 Ni2 O9
• Calculated formula: C96 H74 Cl6 N12 Ni2 O9
• Title of publication: Ruffling-Induced Chirality: Synthesis, Metalation, and Optical Resolution of Highly Nonplanar, Cyclic, Benzimidazole-Based Ligands
• Authors of publication: Tomasz Fekner; Judith Gallucci; Michael K. Chan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 223 - 236
• a: 14.017 ± 0.001 Å
• b: 15.085 ± 0.001 Å
• c: 21.778 ± 0.002 Å
• α: 99.55 ± 0.01°
• β: 108.7 ± 0.01°
• γ: 93.39 ± 0.01°
• Cell volume: 4270.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections: 0.2042
• Weighted residual factors for significantly intense reflections: 0.1919
• Goodness-of-fit parameter for all reflections: 1.099
• Goodness-of-fit parameter for significantly intense reflections: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No