Information card for entry 7057792

Structure parameters

• Chemical name: 3-benzyl-2,2-difluoro-2H-2l4,3l4-benzo[e][1,3,2]oxazaborinine
• Formula: C14 H12 B F2 N O
• Calculated formula: C14 H12 B F2 N O
• Title of publication: Aggregation-induced emission enhancement of chiral boranils
• Authors of publication: Vaz, Patrícia A. A. M.; Rocha, João; Silva, Artur M. S.; Guieu, Samuel
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 18166
• a: 7.0179 ± 0.0007 Å
• b: 11.9206 ± 0.0011 Å
• c: 28.844 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2413 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No