Information card for entry 2237789

Structure parameters

• Chemical name: (<i>E</i>)-6-(4-Chlorophenyl)-4-[(2-cyano-3-phenylallyl)sulfanyl]-2,2-difluoro-3-phenyl-1,3,2-oxazaborinin-3-ium-2-uide
• Formula: C25 H18 B Cl F2 N2 O S
• Calculated formula: C25 H18 B Cl F2 N2 O S
• SMILES: Clc1ccc(cc1)C1=CC(SCC(=C\c2ccccc2)\C#N)=[N](c2ccccc2)[B](F)(F)O1
• Title of publication: (<i>E</i>)-6-(4-Chlorophenyl)-4-[(2-cyano-3-phenylallyl)sulfanyl]-2,2-difluoro-3-phenyl-1,3,2-oxazaborinin-3-ium-2-uide
• Authors of publication: Li, Ming; Wang, Shu-Wen; Wen, Li-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o648
• a: 9.6996 ± 0.0019 Å
• b: 16.29 ± 0.003 Å
• c: 14.168 ± 0.003 Å
• α: 90°
• β: 98.71 ± 0.03°
• γ: 90°
• Cell volume: 2212.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes