Information card for entry 4317297

Structure parameters

• Chemical name: 1,4,7,10,13-Pentaoxacyclopentadecanesodium tetrahydroaluminate
• Formula: C10 H24 Al Na O5
• Calculated formula: C10 H24 Al Na O5
• SMILES: [Na]1234[O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5.[AlH4-]
• 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: 9.7904 ± 0.0018 Å
• b: 10.258 ± 0.0018 Å
• c: 15.926 ± 0.003 Å
• α: 90°
• β: 97.395 ± 0.003°
• γ: 90°
• Cell volume: 1586.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0763
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No