Information card for entry 7037302

Structure parameters

• Chemical name: (naphtylpyridine)borondifluoride
• Formula: C15 H10 B F2 N
• Calculated formula: C15 H10 B F2 N
• SMILES: [B]1(F)(F)[n]2ccccc2c2cccc3cccc1c23
• Title of publication: Regioselectivity in C-H activation: reagent control in cyclometallation of 2-(1-naphthyl)-pyridine.
• Authors of publication: Kondrashov, Mikhail; Provost, David; Wendt, Ola F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 2
• Pages of publication: 525 - 531
• a: 7.9355 ± 0.0005 Å
• b: 19.5025 ± 0.0011 Å
• c: 8.0301 ± 0.0005 Å
• α: 90°
• β: 111.383 ± 0.007°
• γ: 90°
• Cell volume: 1157.21 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No