Information card for entry 4106433

Structure parameters

• Formula: C67 H80 Cl2 N6 Ni6 O12 S6
• Calculated formula: C67 H80 Cl2 N6 Ni6 O12 S6
• Title of publication: Metallohosts with a Heart of Carbon
• Authors of publication: Edwin C. Constable; Guoqi Zhang; Daniel Häussinger; Catherine E. Housecroft; Jennifer A. Zampese
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10776 - 10779
• a: 17.1563 ± 0.001 Å
• b: 16.585 ± 0.0008 Å
• c: 24.7229 ± 0.0014 Å
• α: 90°
• β: 90.326 ± 0.003°
• γ: 90°
• Cell volume: 7034.5 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No