Information card for entry 4110800

Structure parameters

• Formula: H10 N3 O14 Sc
• Calculated formula: H10 N3 O14 Sc
• SMILES: N1(O[Sc]2([OH2])([OH2])([OH2])([OH2])([O]=1)ON(=[O]2)=O)=O.N(=O)(=O)[O-].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: 8.075 ± 0.005 Å
• b: 8.821 ± 0.005 Å
• c: 9.267 ± 0.005 Å
• α: 84.179 ± 0.005°
• β: 70.033 ± 0.005°
• γ: 66.679 ± 0.005°
• Cell volume: 569.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No