Information card for entry 1518148

Structure parameters

• Formula: C12 H40 B4 N4 O6
• Calculated formula: C12 H40 B4 N4 O6
• Title of publication: Probing the second dehydrogenation step in ammonia-borane dehydrocoupling: characterization and reactivity of the key intermediate, B-(cyclotriborazanyl)amine-borane
• Authors of publication: Kalviri, Hassan A.; Gärtner, Felix; Ye, Gang; Korobkov, Ilia; Baker, R. Tom
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 618
• a: 16.026 ± 0.003 Å
• b: 8.7017 ± 0.0015 Å
• c: 17.485 ± 0.003 Å
• α: 90°
• β: 115.469 ± 0.006°
• γ: 90°
• Cell volume: 2201.4 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0752
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No