Information card for entry 1552105

Structure parameters

• Common name: Bis(2-methyllactato)borate tetrahydrate
• Chemical name: 3,3,8,8-Tetramethyl-1,4,6,9-tetraoxa-λ^4^-boraspiro[4.4]nonane-2,7-dione tetrahydrate
• Formula: C8 H20 B O10
• Calculated formula: C8 H20 B O10
• SMILES: [B]12(OC(=O)C(C)(C)O1)OC(=O)C(C)(C)O2.[OH2][H][OH2].O.O
• Title of publication: Bis(2-methyllactato)borate tetrahydrate
• Authors of publication: Gokila, Govindharajan; Thiruvalluvar, Aravazhi Amalan; Ramachandra Raja, Chidambaram
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 7
• Pages of publication: x190982
• a: 7.0809 ± 0.0001 Å
• b: 16.7912 ± 0.0003 Å
• c: 6.5001 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 772.84 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes