Information card for entry 7114008

Structure parameters

• Common name: C60.Ni(OEP).2benzene
• Formula: C108 H56 N4 Ni
• Calculated formula: C108 H56 N4 Ni
• SMILES: [Ni]123n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c5c9c5c4c4c3c8c3c2c2c7c%10c1c1c2c3c4c5c61.c1ccccc1.c1ccccc1
• Title of publication: Crystallographic characterization of Kr@C60 in (0.09Kr@C60/0.91C60)·{NiII(OEP)}·2C6H6
• Authors of publication: Lee, Hon Man; Olmstead, Marilyn M.; Suetsuna, Tomohiro; Shimotani, Hidekazu; Dragoe, Nita; Cross, R. James; Kitazawa, Koichi; Balch, Alan L.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 13
• Pages of publication: 1352
• a: 14.1318 ± 0.0008 Å
• b: 14.3851 ± 0.0009 Å
• c: 17.2064 ± 0.0012 Å
• α: 87.583 ± 0.004°
• β: 75.762 ± 0.004°
• γ: 75.615 ± 0.005°
• Cell volume: 3283.4 ± 0.4 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No