Information card for entry 4114740

Structure parameters

• Common name: Er2@C82.Co(OEP).1.4C6H6.0.3CHCl3
• Formula: C126.7 H52.7 Cl0.9 Co Er2 N4
• Calculated formula: C126.7 H52.7 Cl0.9 Co Er1.845 N4
• Title of publication: Crystallographic Characterization of the Structure of the Endohedral Fullerene {Er2@C82Isomer I} with Cs Cage Symmetry and Multiple Sites for Erbium along a Band of Ten Contiguous Hexagons
• Authors of publication: Marilyn M. Olmstead; Ana de Bettencourt-Dias; S. Stevenson; Harry C. Dorn; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 4172 - 4173
• a: 14.756 ± 0.003 Å
• b: 14.818 ± 0.003 Å
• c: 19.881 ± 0.004 Å
• α: 86.28 ± 0.02°
• β: 86.83 ± 0.02°
• γ: 61.74 ± 0.02°
• Cell volume: 3819.4 ± 1.5 ų
• Cell temperature: 111 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1607
• Residual factor for significantly intense reflections: 0.1479
• Weighted residual factors for significantly intense reflections: 0.4079
• Weighted residual factors for all reflections included in the refinement: 0.4276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.928
• Diffraction radiation wavelength: 0.773 Å
• Diffraction radiation type: 16,039eV
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No