Information card for entry 1515286

Structure parameters

• Formula: C54 H80 B Cl3 Mg2 O6
• Calculated formula: C54 H80 B Cl3 Mg2 O6
• SMILES: [Mg]12([Cl][Mg]([Cl]1)([Cl]2)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[B-](c1ccccc1)(c1cc(cc(c1)C)C)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
• Title of publication: Boron-based electrolyte solutions with wide electrochemical windows for rechargeable magnesium batteries
• Authors of publication: Guo, Yong-sheng; Zhang, Fan; Yang, Jun; Wang, Fei-fei; NuLi, Yanna; Hirano, Shin-ichi
• Journal of publication: Energy & Environmental Science
• Year of publication: 2012
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 9100
• a: 16.076 ± 0.004 Å
• b: 23.952 ± 0.005 Å
• c: 17.49 ± 0.004 Å
• α: 90°
• β: 108.075 ± 0.003°
• γ: 90°
• Cell volume: 6402 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1442
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2969
• Weighted residual factors for all reflections included in the refinement: 0.3265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No