Information card for entry 4319831

Structure parameters

• Formula: C14 H27 N4 Nd O15
• Calculated formula: C14 H24 N4 Nd O15
• SMILES: [Nd]12345([OH]C7C[C@H]([OH]1)C[C@H]([OH]2)C7)([OH]C1C[C@H]([OH]3)C[C@H]([OH]4)C1)([O]=N(O5)=O)ON(=O)=O.O=N(=O)[O-].N#CC
• 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: 9.8771 ± 0.0002 Å
• b: 9.6617 ± 0.0003 Å
• c: 12.0966 ± 0.0003 Å
• α: 90°
• β: 107.313 ± 0.001°
• γ: 90°
• Cell volume: 1102.07 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No