Information card for entry 4106021

Structure parameters

• Formula: C24 H48 Al Cl5 Mg O6
• Calculated formula: C24 H48 Al Cl5 Mg O6
• SMILES: [Mg](Cl)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Al](Cl)(Cl)(Cl)[Cl-].O1CCCC1
• Title of publication: Structural Analysis of Electrolyte Solutions for Rechargeable Mg Batteries by Stereoscopic Means and DFT Calculations
• Authors of publication: Nir Pour; Yossi Gofer; Dan T. Major; Doron Aurbach
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6270 - 6278
• a: 10.717 ± 0.002 Å
• b: 12.806 ± 0.003 Å
• c: 13.365 ± 0.003 Å
• α: 62.799 ± 0.005°
• β: 89.557 ± 0.005°
• γ: 89.749 ± 0.006°
• Cell volume: 1631.3 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.1281
• Weighted residual factors for significantly intense reflections: 0.3346
• Weighted residual factors for all reflections included in the refinement: 0.3376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No