Information card for entry 1515288

Structure parameters

• Formula: C48 H68 B Cl3 Mg2 O6
• Calculated formula: C48 H68 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)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Electrolyte roadblocks to a magnesium rechargeable battery
• Authors of publication: Muldoon, John; Bucur, Claudiu B.; Oliver, Allen G.; Sugimoto, Tsuyoshi; Matsui, Masaki; Kim, Hee Soo; Allred, Gary D.; Zajicek, Jaroslav; Kotani, Yukinari
• Journal of publication: Energy & Environmental Science
• Year of publication: 2012
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 5941
• a: 16.4151 ± 0.0016 Å
• b: 16.5787 ± 0.0016 Å
• c: 18.5617 ± 0.0019 Å
• α: 90°
• β: 109.364 ± 0.001°
• γ: 90°
• Cell volume: 4765.6 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No