Information card for entry 4319836

Structure parameters

• Formula: C12 H24 N3 Nd O15
• Calculated formula: C12 H24 N3 Nd O15
• SMILES: [Nd]123456([OH][C@@H]7C([OH]1)[C@H]([OH]2)CCC7)([OH][C@H]1C([OH]3)[C@@H]([OH]4)CCC1)([O]=N(=O)O5)ON(=O)=[O]6.O=N(=O)[O-]
• 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: 14.4172 ± 0.0004 Å
• b: 12.0804 ± 0.0003 Å
• c: 13.2703 ± 0.0003 Å
• α: 90°
• β: 116.128 ± 0.001°
• γ: 90°
• Cell volume: 2075.05 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0352
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No