Information card for entry 1546747

Structure parameters

• Chemical name: 2,2-Difluoro-3-(4-fluorophenyl)-2<i>H</i>-benzo[<i>e</i>][1,3,2]oxazaborinin-3-ium-2-uide
• Formula: C13 H9 B F3 N O
• Calculated formula: C13 H9 B F3 N O
• SMILES: [B]1([N](=Cc2c(O1)cccc2)c1ccc(F)cc1)(F)F
• Title of publication: 2,2-Difluoro-3-(4-fluorophenyl)-2<i>H</i>-benzo[<i>e</i>][1,3,2]oxazaborinin-3-ium-2-uide
• Authors of publication: Dziuk, Błażej; Ośmiałowski, Borys; Zakrzewska, Anna; Ejsmont, Krzysztof; Zarychta, Bartosz
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 8
• Pages of publication: x171109
• a: 16.4374 ± 0.0009 Å
• b: 6.2657 ± 0.0002 Å
• c: 12.5689 ± 0.0006 Å
• α: 90°
• β: 120.523 ± 0.007°
• γ: 90°
• Cell volume: 1115.11 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes