Information card for entry 7109072

Structure parameters

• Common name: C1(30)-C90.NiOEP.2toluene
• Formula: C140 H60 N4 Ni
• Calculated formula: C141.8 H60 N4 Ni
• Title of publication: Fullerenes without symmetry: crystallographic characterization of C1(30)‒C~90~ and C1(32)‒C~90~
• Authors of publication: Wang, Hua; Mercado, Brandon Q.; Jin, Hongxiao; Wang, Zhimin; Jiang, An; Li, Ziyang; Beavers, Christine M.; Olmstead, Marilyn M.; Balch, Alan L.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2068 - 2070
• a: 25.5124 ± 0.0006 Å
• b: 15.2234 ± 0.0004 Å
• c: 20.7457 ± 0.0005 Å
• α: 90°
• β: 95.468 ± 0.001°
• γ: 90°
• Cell volume: 8020.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2595
• Weighted residual factors for all reflections included in the refinement: 0.2835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Duplicate of: 7105962
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No