Information card for entry 7108981

Structure parameters

• Formula: C18 H20 B N O2
• Calculated formula: C18 H20 B N O2
• SMILES: [B]12(c3ccccc3C[N]31CC(C3)(C)C)Oc1ccccc1O2
• Title of publication: Study of boron-nitrogen dative bonds using azetidine inversion dynamics
• Authors of publication: Cam Thuy Hoang; Ivan Prokes; Guy J. Clarkson; Matthew J. Rowland; James H. R. Tucker; Michael Shipman; Tiffany R. Walsh
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2509
• a: 10.8044 ± 0.0003 Å
• b: 12.8701 ± 0.0004 Å
• c: 13.024 ± 0.0003 Å
• α: 109.741 ± 0.003°
• β: 91.202 ± 0.002°
• γ: 106.8 ± 0.003°
• Cell volume: 1617.65 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No