Information card for entry 4304337

Structure parameters

• Chemical name: Gd2Sc1N@C80(Ih) . NiOEP . 2 C6H6
• Formula: C128 H56 Gd2 N5 Ni Sc
• Calculated formula: C128 H56 Gd2 N5 Ni Sc
• 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: 25.3061 ± 0.0011 Å
• b: 15.0474 ± 0.0007 Å
• c: 39.377 ± 0.002 Å
• α: 90°
• β: 95.216 ± 0.001°
• γ: 90°
• Cell volume: 14932.3 ± 1.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No