Information card for entry 4116471

Structure parameters

• Common name: [Co(OEP)]~2~C~60~O^.^CHCl~3~
• Formula: C133 H89 Cl3 Co2 N8 O
• Calculated formula: C133 H89 Cl2.994 Co2 N8 O0.727
• SMILES: O1C23c4c5c6c7c8c9c5c2c2c5c9c9c8c8c%10c7c7c6c6c4c4c%11c6c6c7c7c%10c%10c8c8c9c9c5c5c2c2C13c4c1c3c%11c4c6c7c6c%10c7c8c9c8c5c(c21)c1c8c7c6c4c31.[Co]123[n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.[Co]123n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.ClC(Cl)Cl
• 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: 14.846 ± 0.003 Å
• b: 21.06 ± 0.005 Å
• c: 29.249 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9145 ± 4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections: 0.1844
• Weighted residual factors for significantly intense reflections: 0.1548
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No