Information card for entry 4123180

Structure parameters

• Formula: C14 H44 B2 N2 Si4
• Calculated formula: C14 H44 B2 N2 Si4
• SMILES: [Si]([N]1([Si](C)(C)C)[BH2]C[N]([Si](C)(C)C)([Si](C)(C)C)[BH2]C1)(C)(C)C
• Title of publication: Bis-BN Cyclohexane: A Remarkably Kinetically Stable Chemical Hydrogen Storage Material.
• Authors of publication: Chen, Gang; Zakharov, Lev N.; Bowden, Mark E.; Karkamkar, Abhijeet J.; Whittemore, Sean M.; Garner, 3rd, Edward B; Mikulas, Tanya C.; Dixon, David A.; Autrey, Tom; Liu, Shih-Yuan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 1
• Pages of publication: 134 - 137
• a: 17.0141 ± 0.0003 Å
• b: 6.5808 ± 0.0001 Å
• c: 22.6057 ± 0.0005 Å
• α: 90°
• β: 112.034 ± 0.001°
• γ: 90°
• Cell volume: 2346.21 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No