Information card for entry 4116472

Structure parameters

• Common name: C~70~^.^Co(OEP)^.^CHCl~3~^.^benzene
• Formula: C113 H50 Cl3 Co N4
• Calculated formula: C113 H50 Cl3 Co N4
• SMILES: [Co]123[n]4c5C=c6n1c(=Cc1[n]2c(=Cc2n3c(c(c2CC)CC)C=c4c(c5CC)CC)c(c1CC)CC)c(c6CC)CC.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%10c%11c5c5c%11c7c4c4c7c8c3c3c8c9c2c2c1c6c1c(c82)c(c73)c(c%114)c1c%105.ClC(Cl)Cl.c1ccccc1
• 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: 14.359 ± 0.0002 Å
• b: 14.628 ± 0.0002 Å
• c: 18.7817 ± 0.0002 Å
• α: 89.879 ± 0.001°
• β: 87.452 ± 0.001°
• γ: 61.097 ± 0.001°
• Cell volume: 3449.32 ± 0.08 ų
• Cell temperature: 156 ± 2 K
• Ambient diffraction temperature: 156 ± 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: 0.1649
• Residual factor for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections: 0.3097
• Weighted residual factors for significantly intense reflections: 0.2549
• Goodness-of-fit parameter for all reflections: 1.081
• Goodness-of-fit parameter for significantly intense reflections: 1.251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No