Information card for entry 4083773

Structure parameters

• Formula: C16 H6 B Cl F12
• Calculated formula: C16 H6 B Cl F12
• SMILES: B(Cl)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Facile Synthesis of (3,5-(CF3)2C6H3)2BX (X = H, OMe, F, Cl, Br): Reagents for the Introduction of a Strong Boryl Acceptor Unit
• Authors of publication: Samigullin, Kamil; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140626134355006
• a: 8.0642 ± 0.001 Å
• b: 9.4069 ± 0.001 Å
• c: 12.8246 ± 0.0015 Å
• α: 106.576 ± 0.009°
• β: 97.39 ± 0.01°
• γ: 107.87 ± 0.009°
• Cell volume: 862.17 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0807
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No