Information card for entry 2102670

Structure parameters

• Common name: Lithium bis(oxalato)borate hydrate
• Chemical name: Lithium bis(oxalato)borate hydrate
• Formula: C4 H2 B Li O9
• Calculated formula: C4 H2 B Li O9
• SMILES: [B]12(OC(C(=O)O1)=O)OC(=O)C(=O)O2.O.[Li+]
• Title of publication: Structural chemistry of new lithium bis(oxalato)borate solvates
• Authors of publication: Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: 716 - 724
• a: 16.075 ± 0.003 Å
• b: 15.88 ± 0.003 Å
• c: 5.6008 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1429.7 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No