Information card for entry 4123179

Structure parameters

• Formula: C4 H14 B4 N4
• Calculated formula: C4 H16 B4 N4
• SMILES: [BH]12[NH]3[BH]4C[NH]5[BH](C3)[NH]2C[BH]5[NH]4C1
• 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: 7.5022 ± 0.0007 Å
• b: 11.7006 ± 0.0011 Å
• c: 10.0035 ± 0.0009 Å
• α: 90°
• β: 90.536 ± 0.003°
• γ: 90°
• Cell volume: 878.07 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No