Information card for entry 1515889

Structure parameters

• Formula: C10 H32 B2 N4 Ni
• Calculated formula: C10 H32 B2 N4 Ni
• SMILES: [Ni]123([NH]4CCC[NH]2CC[NH]1CCC[NH]3CC4)([H][BH3])[H][BH3]
• Title of publication: Nickel macrocycles with complex hydrides—new avenues for hydrogen storage research
• Authors of publication: Churchard, Andrew James; Cyranski, Michał Ksawery; Dobrzycki, Łukasz; Budzianowski, Armand; Grochala, Wojciech
• Journal of publication: Energy & Environmental Science
• Year of publication: 2010
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1973
• a: 7.1397 ± 0.0005 Å
• b: 12.8109 ± 0.0007 Å
• c: 8.7041 ± 0.0005 Å
• α: 90°
• β: 109.948 ± 0.006°
• γ: 90°
• Cell volume: 748.36 ± 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: 0.0251
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No