Information card for entry 1505731

Structure parameters

• Common name: [Y(H2O)8]Cl3*15-crown5
• Formula: C10 H36 Cl3 O13 Y
• Calculated formula: C10 H36 Cl3 O13 Y
• SMILES: [Y]([OH2])([OH2])([OH2])([OH2])([OH])([OH2])([OH2])[OH2].[Cl-].[Cl-].[Cl-].O1CCOCCOCCOCCOCC1
• Title of publication: Large ground-state and excited-state crystal field splitting of 8-fold-coordinate Cm3+ in [Y(H2O)8]Cl3.15-crown-5.
• Authors of publication: Lindqvist-Reis, Patric; Walther, Clemens; Klenze, Reinhardt; Eichhöfer, Andreas; Fanghänel, Thomas
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 11
• Pages of publication: 5279 - 5285
• a: 9.1848 ± 0.0018 Å
• b: 17.229 ± 0.003 Å
• c: 15.299 ± 0.003 Å
• α: 90°
• β: 92.8 ± 0.03°
• γ: 90°
• Cell volume: 2418.1 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0641
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No