Information card for entry 7057790

Structure parameters

• Chemical name: (R)-2,2-difluoro-3-(1-phenylethyl)-2H-2l4,3l4-benzo[e][1,3,2]oxazaborinine
• Formula: C15 H14 B F2 N O
• Calculated formula: C15 H14 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: 8.05 ± 0.09 Å
• b: 6.18 ± 0.07 Å
• c: 13.66 ± 0.15 Å
• α: 90°
• β: 105.7 ± 0.2°
• γ: 90°
• Cell volume: 654 ± 13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No