Information card for entry 4317298

Structure parameters

• Chemical name: 1,4,7,10,13-Pentaoxacyclopentadecanesodium tetrahydroborate
• Formula: C10 H24 B Na O5
• Calculated formula: C10 H24 B Na O5
• SMILES: [Na]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5)[H][BH3]
• Title of publication: Insights into Metal Borohydride and Aluminohydride Bonding: X-Ray and Neutron Diffraction Structures and a DFT and Charge Density Study of [Na(15-crown-5)][EH4] (E = B, Al)
• Authors of publication: Peter Sirsch; Natascha L. N. Clark; Lenuţa Onuţ; Richard P. L. Burchell; Andreas Decken; G. Sean McGrady; Aziz Daoud-Aladine; Matthias J. Gutmann
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11395 - 11402
• a: 7.7751 ± 0.0017 Å
• b: 11.519 ± 0.002 Å
• c: 16.058 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1438.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No