Information card for entry 7116886

Structure parameters

• Common name: DTBP
• Chemical name: trisphenolate magnesiate
• Formula: C74 H127 Cl3 Mg3 O11
• Calculated formula: C74 H127 Cl3 Mg3 O11
• SMILES: [Cl]1[Mg]23([Cl][Mg]13([Cl]2)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Mg](Oc1c(C(C)(C)C)cccc1C(C)(C)C)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)Oc1c(C(C)(C)C)cccc1C(C)(C)C.C1OCCC1.O1CCCC1
• Title of publication: A Lewis acid-free and phenolate-based magnesium electrolyte for rechargeable magnesium batteries
• Authors of publication: Baofei Pan; Junjie Zhang; Jinhua Huang; John T. Vaughey; Lu Zhang; Sang-Don Han; Anthony K. Burrell; Zhengcheng Zhang; Chen Liao
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6214
• a: 14.3956 ± 0.0004 Å
• b: 15.2219 ± 0.0004 Å
• c: 18.5435 ± 0.0005 Å
• α: 88.65 ± 0.002°
• β: 74.452 ± 0.001°
• γ: 85.197 ± 0.002°
• Cell volume: 3900.96 ± 0.18 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.307
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.27
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No