Information card for entry 2102671

Structure parameters

• Common name: Lithium bis(oxalato)borate acetonitrile
• Chemical name: Lithium bis(oxalato)borate acetonitrile
• Formula: C18 H15 B2 Li2 N5 O16
• Calculated formula: C18 H15 B2 Li2 N5 O16
• SMILES: [Li]12([O]3[Li]([O]=C4C=3O[B]3(O4)OC(=O)C(=O)O3)([O]1=C1C(=[O]2)O[B]2(OC(=O)C(=O)O2)O1)[N]#CC)[N]#CC.N#CC.N#CC.N#CC
• 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: 7.6346 ± 0.0008 Å
• b: 22.631 ± 0.002 Å
• c: 14.9338 ± 0.0016 Å
• α: 90°
• β: 91.879 ± 0.002°
• γ: 90°
• Cell volume: 2578.9 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0896
• 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