Information card for entry 4116470

Structure parameters

• Common name: C~60~^.^2Zn(OEP)^.^CHCl~3~
• Formula: C133 H89 Cl3 N8 Zn2
• Calculated formula: C133 H89 Cl3 N8 Zn2
• SMILES: [Zn]123n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.[Zn]123n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.c12c3c4c5c6c1c1c7c8c6c6c5c5c9c4c4c3c3c%10c2c1c1c2c%10c%10c3c3c4c4c9c9c5c5c6c6c8c8c7c1c1c2c2c%10c7c3c4c3c9c4c5c6c5c8c1c1c2c7c3c4c51.C(Cl)(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: 14.833 ± 0.004 Å
• b: 20.936 ± 0.005 Å
• c: 29.515 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9166 ± 4 ų
• Cell temperature: 156 ± 2 K
• Ambient diffraction temperature: 156 ± 2 K
• Number of distinct elements: 5
• 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: 0.1062
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No