Information card for entry 4110799

Structure parameters

• Formula: Cl3 H12 O6 Sc
• Calculated formula: Cl3 H12 O6 Sc
• SMILES: [OH2][Sc]([OH2])([OH2])([OH2])(Cl)Cl.O.[Cl-].O
• 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: 6.5041 ± 0.0018 Å
• b: 6.5732 ± 0.0018 Å
• c: 11.938 ± 0.003 Å
• α: 90°
• β: 98.567 ± 0.003°
• γ: 90°
• Cell volume: 504.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.315
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No