Information card for entry 4106437

Structure parameters

• Formula: C121 H104 Cl2 N6 Ni6 O12 S6
• Calculated formula: C121.02 H104.04 Cl2.04 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: 20.479 ± 0.003 Å
• b: 20.479 ± 0.003 Å
• c: 21.481 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7802 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No