Information card for entry 7244012

Structure parameters

• Formula: C6 H16 B N
• Calculated formula: C6 H16 B N
• SMILES: [NH]1([BH](CCCC1)C)C
• 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: 9.5116 ± 0.0014 Å
• b: 12.6484 ± 0.0018 Å
• c: 6.5253 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 785.04 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No