Information card for entry 2102674

Structure parameters

• Common name: Lithium bis(oxalato)borate 1,3-dioxolane hydrate
• Chemical name: Lithium bis(oxalato)borate 1,3-dioxolane hydrate
• Formula: C17 H20 B2 Li2 O23
• Calculated formula: C17 H20 B2 Li2 O23
• SMILES: [B]12(OC(=O)C(=O)O2)OC(=O)C(=O)O1.C1OCCO1.C1OCCO1.[Li+].O
• 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: 9.1327 ± 0.0014 Å
• b: 9.6378 ± 0.0015 Å
• c: 14.812 ± 0.002 Å
• α: 80.64 ± 0.003°
• β: 79.414 ± 0.003°
• γ: 70.642 ± 0.003°
• Cell volume: 1201.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No