Information card for entry 7105147

Structure parameters

• Common name: Sc4O3@C80.Ni(OEP).2C6H6 (Ih:8)
• Formula: C128 H56 N4 Ni O3 Sc4
• Calculated formula: C126.93 H56 N4 Ni O2.9988 Sc3.9984
• Title of publication: A seven atom cluster in a carbon cage, the crystallographically determined structure of Sc4(mu3-O)3@Ih-C80.
• Authors of publication: Mercado, Brandon Q; Olmstead, Marilyn M; Beavers, Christine M; Easterling, Michael L; Stevenson, Steven; Mackey, Mary A; Coumbe, Curtis E; Phillips, Joshua D; Phillips, J Paige; Poblet, Josep M; Balch, Alan L
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 279 - 281
• a: 25.278 ± 0.0006 Å
• b: 15.1136 ± 0.0004 Å
• c: 19.8016 ± 0.0005 Å
• α: 90°
• β: 95.167 ± 0.001°
• γ: 90°
• Cell volume: 7534.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.11
• Residual factor for significantly intense reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.2896
• Weighted residual factors for all reflections included in the refinement: 0.3039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No