Information card for entry 4319834

Structure parameters

• Formula: C15 H26 F9 Nd O16 S3
• Calculated formula: C15 H26 F9 Nd O16 S3
• SMILES: [Nd]1234(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([OH2])([OH]C5CC([OH]1)CC([OH]2)C5)[OH]C1CC([OH]3)CC([OH]4)C1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Solid State and Solution Studies of Lanthanide(III) Complexes of Cyclohexanetriols, Models of the Coordination Sites Found in Sugars
• Authors of publication: Pascale Delangle; Christian Husson; Colette Lebrun; Jacques Pécaut; Philippe J. A. Vottéro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2953 - 2962
• a: 10.7358 ± 0.0001 Å
• b: 19.0206 ± 0.0002 Å
• c: 15.0504 ± 0.0001 Å
• α: 90°
• β: 105.299 ± 0.001°
• γ: 90°
• Cell volume: 2964.4 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No