Information card for entry 7123575

Structure parameters

• Formula: C56 H94 Mg2 Na2 O20
• Calculated formula: C56 H94 Mg2 Na2 O20
• SMILES: CC1=CC(=[O][Mg]2345[O]61[Na]1([O]2C(=CC(=[O]3)OC(C)(C)C)C)([O]23C(=CC(=[O][Mg]782([O](C(=CC(=[O]7)OC(C)(C)C)C)[Na]63([O]4C(=CC(=[O]5)OC(C)(C)C)C)[O]2CCCC2)[O]1C(=CC(=[O]8)OC(C)(C)C)C)OC(C)(C)C)C)[O]1CCCC1)OC(C)(C)C
• Title of publication: From lithium to sodium: Design of heterometallic molecular precursors for the NaMO2 cathode materials
• Authors of publication: Han, Haixiang; Zhou, Zheng; Carozza, Jesse C.; Lengyel, Jeff; Yao, Yuan; Wei, Zheng; Dikarev, Evgeny V.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.9586 ± 0.0004 Å
• b: 13.6982 ± 0.0005 Å
• c: 25.8204 ± 0.001 Å
• α: 96.573 ± 0.002°
• β: 92.247 ± 0.002°
• γ: 107.056 ± 0.002°
• Cell volume: 3335.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0866
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No