Information card for entry 7034076

Structure parameters

• Formula: C19 H27 B Cl N3 O
• Calculated formula: C19 H27 B Cl N3 O
• SMILES: [Cl-].[NH+]1[B]([n]2ccccc2C=1c1ccccn1)(CC)CC.O1CCCC1
• 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: 9.3835 ± 0.0001 Å
• b: 12.8596 ± 0.0003 Å
• c: 16.6196 ± 0.0003 Å
• α: 90°
• β: 99.1807 ± 0.0012°
• γ: 90°
• Cell volume: 1979.77 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No