Information card for entry 4116473

Structure parameters

• Common name: C~70~^.^Ni(OEP)^.^CHCl~3~^.^benzene
• Formula: C113 H50 Cl3 N4 Ni
• Calculated formula: C113 H50 Cl3 N4 Ni
• 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: 14.412 ± 0.002 Å
• b: 14.723 ± 0.002 Å
• c: 18.882 ± 0.002 Å
• α: 89.579 ± 0.011°
• β: 86.987 ± 0.01°
• γ: 60.562 ± 0.01°
• Cell volume: 3483.6 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1645
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2464
• Weighted residual factors for all reflections included in the refinement: 0.3056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No