Information card for entry 4300193

Structure parameters

• Formula: C9 H36 N15 Nd O15
• Calculated formula: C9 H30 N15 Nd O15
• SMILES: [Nd]1234(OC(=O)O1)(OC(=O)O2)(OC(=O)O3)([OH2])OC(O4)=O.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O.O
• Title of publication: Single Crystal and Solution Complex Structure of Nd(CO3)45-. The First Characterization of a Mononuclear Lanthanide(III) Carbonato Complex
• Authors of publication: Wolfgang Runde; Mary P. Neu; Craig Van Pelt; Brian L. Scott
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1050 - 1051
• a: 21.4717 ± 0.001 Å
• b: 6.8615 ± 0.0003 Å
• c: 18.8797 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2781.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No