Information card for entry 7244010

Structure parameters

• Formula: C4 H12 B N
• Calculated formula: C4 H12 B N
• Title of publication: A comparison of hydrogen release kinetics from 5- and 6-membered 1,2-BN-cycloalkanes
• Authors of publication: Giustra, Zachary X.; Chen, Gang; Vasiliu, Monica; Karkamkar, Abhijeet; Autrey, Tom; Dixon, David A.; Liu, Shih-Yuan
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 54
• Pages of publication: 34132 - 34136
• a: 10.6 ± 0.04 Å
• b: 6.32 ± 0.02 Å
• c: 9.48 ± 0.03 Å
• α: 90°
• β: 96.06 ± 0.03°
• γ: 90°
• Cell volume: 632 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No