Information card for entry 4304338

Structure parameters

• Common name: Sc2TbN@C80.NiOEP.2benzene
• Formula: C128 H56 N5 Ni Sc2 Tb
• Calculated formula: C130 H56 N5 Ni Sc2 Tb
• Title of publication: Internal and External Factors in the Structural Organization in Cocrystals of the Mixed-Metal Endohedrals (GdSc2N@Ih-C80, Gd2ScN@Ih-C80, and TbSc2N@Ih-C80) and Nickel(II) Octaethylporphyrin
• Authors of publication: Steven Stevenson; Christopher J. Chancellor; Hon Man Lee; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1420 - 1427
• a: 25.18 ± 0.002 Å
• b: 15.0633 ± 0.0013 Å
• c: 19.65 ± 0.002 Å
• α: 90°
• β: 94.791 ± 0.002°
• γ: 90°
• Cell volume: 7427.1 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2288
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.751 Å
• Diffraction radiation type: 16,039eV
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No