Information card for entry 7215286

Structure parameters

• Formula: C7 H6 B F O2
• Calculated formula: C7 H6 B F O2
• SMILES: B1(OCc2c1ccc(F)c2)O
• Title of publication: A combined experimental-computational study of benzoxaborole crystal structures
• Authors of publication: Sene, Saad; Berthomieu, Dorothée; Donnadieu, Bruno; Richeter, Sébastien; Vezzani, Joris; Granier, Dominique; Bégu, Sylvie; Mutin, Hubert; Gervais, Christel; Laurencin, Danielle
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 4999
• a: 4.0277 ± 0.0002 Å
• b: 6.3237 ± 0.0006 Å
• c: 14.0649 ± 0.0014 Å
• α: 97.11 ± 0.008°
• β: 91.015 ± 0.006°
• γ: 100.632 ± 0.007°
• Cell volume: 349.07 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No