Information card for entry 1553994

Structure parameters

• Formula: C18 H18 B Cl N2 O3
• Calculated formula: C18 H18 B Cl N2 O3
• SMILES: [Cl-].OB(O)O.[nH+]1cccc2ccccc12.n1cccc2ccccc12
• Title of publication: Dihydrogen bond intermediated alcoholysis of dimethylamine-borane in nonaqueous media.
• Authors of publication: Golub, Igor E.; Gulyaeva, Ekaterina S.; Filippov, Oleg A.; Dyadchenko, Victor P.; Belkova, Natalia V.; Epstein, Lina M.; Arkhipov, Dmitry E.; Shubina, Elena S.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 16
• Pages of publication: 3853 - 3868
• a: 7.7528 ± 0.0004 Å
• b: 19.1764 ± 0.0011 Å
• c: 11.3962 ± 0.0006 Å
• α: 90°
• β: 93.209 ± 0.001°
• γ: 90°
• Cell volume: 1691.63 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No