Information card for entry 7123574

Structure parameters

• Formula: C56 H94 Na2 Ni2 O20
• Calculated formula: C56 H94 Na2 Ni2 O20
• SMILES: CC1=CC(=[O][Ni]2345[O]61[Na]1([O]2C(=CC(=[O]3)OC(C)(C)C)C)([O]23C(=CC(=[O][Ni]783([O](C(=CC(=[O]7)OC(C)(C)C)C)[Na]62([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: 9.9084 ± 0.0011 Å
• b: 13.7071 ± 0.0016 Å
• c: 25.702 ± 0.003 Å
• α: 96.38 ± 0.003°
• β: 92.531 ± 0.003°
• γ: 106.949 ± 0.003°
• Cell volume: 3307.6 ± 0.7 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: 0.0716
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No