Information card for entry 4101580

Structure parameters

• Common name: (Tb~3~N@C~84~)(Ni(OEP) · 2 benzene
• Chemical name: (μ ~3~-Nitrido)-η ^6^, η^4^,η^5^-C84 Fullerene)-triterbium (2,3,7,8,12,13,17,18-octaethylporphyrinato)nickel(II) benzene disolvate
• Formula: C132 H56 N5 Ni Tb3
• Calculated formula: C132 H56 N5 Ni Tb3
• SMILES: [Tb]N([Tb])[Tb].c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c%11c2c2c%10c%10c3c3c9c9c4c4c8c8c5c5c7c7c6c1c1c6c%11c%11c2c2c%10c%10c3c3c9c9c4c4c8c8c5c5c7c1c1c7c6c%11c6c2c%10c2c3c3c9c4c4c8c5c1c1c5c7c6c2c5c3c41.[Ni]123[n]4c5=Cc6n2c(C=c2[n]1c(C=c1n3c(=Cc4c(c5CC)CC)c(c1CC)CC)c(c2CC)CC)c(c6CC)CC.c1ccccc1.c1ccccc1
• Title of publication: Tb3N@C84: an improbable, egg-shaped endohedral fullerene that violates the isolated pentagon rule.
• Authors of publication: Beavers, Christine M; Zuo, Tianming; Duchamp, James C; Harich, Kim; Dorn, Harry C; Olmstead, Marilyn M; Balch, Alan L
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 35
• Pages of publication: 11352 - 11353
• a: 14.5782 ± 0.0013 Å
• b: 15.0328 ± 0.0014 Å
• c: 19.725 ± 0.002 Å
• α: 85.231 ± 0.002°
• β: 89.668 ± 0.002°
• γ: 62.199 ± 0.002°
• Cell volume: 3807.9 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0912
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No