Information card for entry 4102088

Structure parameters

• Formula: C20 H43 B K N O6
• Calculated formula: C20 H43 B K N O6
• SMILES: [K]123456([O]7CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC7)[H][B]1(N(CCCC1)C(C)(C)C)[H]6
• Title of publication: Hydrogen Storage by Boron-Nitrogen Heterocycles: A Simple Route for Spent Fuel Regeneration
• Authors of publication: Patrick G. Campbell; Lev N. Zakharov; Daniel J. Grant; David A. Dixon; Shih-Yuan Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3289 - 3291
• a: 9.883 ± 0.005 Å
• b: 11.83 ± 0.006 Å
• c: 22.453 ± 0.01 Å
• α: 90°
• β: 92.087 ± 0.008°
• γ: 90°
• Cell volume: 2623 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.117
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No