Information card for entry 1556887

Structure parameters

• Formula: C40 H48 B2 Ca F48 O16
• Calculated formula: C40 H48 B2 Ca F48 O16
• SMILES: [B](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F.[Ca]1234([O](C)CC[O]1C)([O](C)CC[O]2C)([O](C)CC[O]3C)[O](C)CC[O]4C.[B](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
• Title of publication: Towards stable and efficient electrolytes for room-temperature rechargeable calcium batteries
• Authors of publication: Li, Zhenyou; Fuhr, Olaf; Fichtner, Maximilian; Zhao-Karger, Zhirong
• Journal of publication: Energy & Environmental Science
• Year of publication: 2019
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 3496
• a: 19.597 ± 0.0006 Å
• b: 19.597 ± 0.0006 Å
• c: 36.7108 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14098.5 ± 0.8 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2536
• Weighted residual factors for all reflections included in the refinement: 0.2684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No