Information card for entry 1507419

Structure parameters

• Common name: Sc3N@C78.Co(OEP).1.5benzene.0.3CHCl3
• Formula: C123.3 H53.3 Cl0.9 Co N5 Sc3
• Calculated formula: C123.3 H53.3 Cl0.9 Co N5 Sc3
• Title of publication: Bonding within the Endohedral Fullerenes Sc3N@C78and Sc3N@C80as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3)
• Authors of publication: Campanera, Josep M.; Bo, Carles; Olmstead, Marilyn M.; Balch, Alan L.; Poblet, Josep M.
• Journal of publication: The Journal of Physical Chemistry A
• Year of publication: 2002
• Journal volume: 106
• Journal issue: 51
• Pages of publication: 12356
• a: 25.124 ± 0.002 Å
• b: 14.94 ± 0.0013 Å
• c: 19.533 ± 0.002 Å
• α: 90°
• β: 93.72 ± 0.002°
• γ: 90°
• Cell volume: 7316.3 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1041
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2588
• Weighted residual factors for all reflections included in the refinement: 0.2647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: high-intensityx-raybeam
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No