Information card for entry 4081861

Structure parameters

• Formula: C13 H20 B N O2
• Calculated formula: C13 H20 B N O2
• SMILES: O1[B]2(OCC1)[NH](CCCC2)Cc1ccccc1
• Title of publication: Thermodynamically Controlled, Dynamic Binding of Diols to a 1,2-BN Cyclohexane Derivative
• Authors of publication: Harlow, Gregory P.; Zakharov, Lev N.; Wu, Gang; Liu, Shih-Yuan
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 22
• Pages of publication: 6650
• a: 9.1549 ± 0.0019 Å
• b: 9.369 ± 0.002 Å
• c: 9.411 ± 0.002 Å
• α: 63.308 ± 0.003°
• β: 78.812 ± 0.004°
• γ: 61.103 ± 0.003°
• Cell volume: 631.1 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0691
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No