Information card for entry 4106436

Structure parameters

• Formula: C162 H94.5 Cl2 N6 Ni6 O12.25 S6
• Calculated formula: C162 H94 Cl2 N6 Ni6 O12.25 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: 13.2134 ± 0.0015 Å
• b: 16.8326 ± 0.0017 Å
• c: 27.248 ± 0.003 Å
• α: 92.936 ± 0.002°
• β: 94.129 ± 0.002°
• γ: 94.028 ± 0.002°
• Cell volume: 6020.1 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1285
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No