Information card for entry 4106435

Structure parameters

• Formula: C127 H80 Cl2 N6 Ni6 O12 S6
• Calculated formula: C127 H79.98 Cl2.01 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: 18.551 ± 0.003 Å
• b: 18.551 ± 0.003 Å
• c: 16.155 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4814.7 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No