Information card for entry 1518149

Structure parameters

• Formula: C4 H26 B4 N4 O2
• Calculated formula: C4 H26 B4 N4 O2
• SMILES: [NH2]1[BH]([NH2][BH2][NH2][BH2]1)[NH2][BH2].O(C)CCOC
• 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: 6.9419 ± 0.0007 Å
• b: 8.8077 ± 0.0008 Å
• c: 12.4471 ± 0.0012 Å
• α: 91.79 ± 0.003°
• β: 103.761 ± 0.003°
• γ: 111.731 ± 0.003°
• Cell volume: 680.64 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No