Information card for entry 4116474

Structure parameters

• Common name: C~60~^.^ClFe(OEP)^.^CHCl~3~
• Formula: C97 H45 Cl4 Fe N4
• Calculated formula: C97 H48 Cl4 Fe N4
• Title of publication: Interaction of Curved and Flat Molecular Surfaces. The Structures of Crystalline Compounds Composed of Fullerene (C60, C60O, C70, and C120O) and Metal Octaethylporphyrin Units
• Authors of publication: Marilyn M. Olmstead; David A. Costa; Kalyani Maitra; Bruce C. Noll; Shane L. Phillips; Pamela M. Van Calcar; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 7090 - 7097
• a: 18.951 ± 0.004 Å
• b: 20.784 ± 0.004 Å
• c: 15.81 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6227 ± 2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.144
• Residual factor for significantly intense reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.3252
• Weighted residual factors for all reflections included in the refinement: 0.3435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No