Information card for entry 4110801

Structure parameters

• Formula: C33 H57 O6 Sc
• Calculated formula: C33 H57 O6 Sc
• Title of publication: Experimental and Theoretical Studies of 45Sc NMR Interactions in Solids
• Authors of publication: Aaron J. Rossini; Robert W. Schurko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 10391 - 10402
• a: 20.171 ± 0.003 Å
• b: 17.38 ± 0.002 Å
• c: 23.304 ± 0.003 Å
• α: 90°
• β: 112.714 ± 0.002°
• γ: 90°
• Cell volume: 7536.1 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1668
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.2028
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No