Information card for entry 4123178

Structure parameters

• Formula: C4 H16 B4 N4
• Calculated formula: C4 H16 B4 N4
• SMILES: [NH]12[BH]3[NH]4[BH]1C[NH]1[BH]([NH]([BH]1C4)C3)C2
• 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: 6.5597 ± 0.0008 Å
• b: 11.5373 ± 0.0015 Å
• c: 12.7944 ± 0.0016 Å
• α: 115.698 ± 0.002°
• β: 94.737 ± 0.003°
• γ: 90.161 ± 0.003°
• Cell volume: 868.74 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No