Information card for entry 1569786

Structure parameters

• Chemical name: Aquatrifluoridoboron–1,3-dioxolan-2-one (1/2)
• Formula: C6 H10 B F3 O7
• Calculated formula: C6 H10 B F3 O7
• SMILES: F[B](F)(F)[OH2].O=C1OCCO1.O=C1OCCO1
• Title of publication: Aqua-tri-fluorido-boron-1,3-dioxolan-2-one (1/2).
• Authors of publication: Radan, Kristian; Forero-Saboya, Juan; Ponrouch, Alexandre; Lozinšek, Matic
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: Pt 1
• Pages of publication: x230062
• a: 5.44197 ± 0.00004 Å
• b: 13.09134 ± 0.00008 Å
• c: 14.36102 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1023.12 ± 0.012 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No