Information card for entry 4112554

Structure parameters

• Formula: C60 H54 N6 Ni3 O18
• Calculated formula: C60 H54 N6 Ni3 O18
• Title of publication: Permanent Microporosity and Enantioselective Sorption in a Chiral Open Framework
• Authors of publication: Darren Bradshaw; Timothy J. Prior; Edmund J. Cussen; John B. Claridge; Matthew J. Rosseinsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6106 - 6114
• a: 27.983 ± 0.007 Å
• b: 27.983 ± 0.007 Å
• c: 27.983 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21912 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 214
• Hermann-Mauguin space group symbol: I 41 3 2
• Hall space group symbol: I 4bd 2c 3
• Residual factor for all reflections: 0.1729
• Residual factor for significantly intense reflections: 0.1123
• Weighted residual factors for significantly intense reflections: 0.2889
• Weighted residual factors for all reflections included in the refinement: 0.3266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.6931 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No