Information card for entry 7034075

Structure parameters

• Formula: C12 H9 B2 F5 N2
• Calculated formula: C12 H9 B2 F5 N2
• SMILES: [B]1(F)([n]2c(C(=[N]1[B](F)(F)F)c1ccccc1)cccc2)F
• Title of publication: Intramolecular N-coordination in ketiminoboranes.
• Authors of publication: Bacon, Catherine E.; Mansour, Liz; Hayward, John J.; Rawson, Jeremy M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5284 - 5287
• a: 9.934 ± 0.003 Å
• b: 12.29 ± 0.004 Å
• c: 21.001 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2564 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No