Information card for entry 7041685

Structure parameters

• Formula: C48 H78 Mg3 O18
• Calculated formula: C48 H78 Mg3 O18
• SMILES: CC1=CC(OC(C)(C)C)=[O][Mg]2345[O]1[Mg]16([O]3C(=CC(=[O]2)OC(C)(C)C)C)([O]5C(C)=CC(OC(C)(C)C)=[O]4)[O]2C(C)=CC(OC(C)(C)C)=[O][Mg]342([O]=C(OC(C)(C)C)C=C([O]13)C)[O]=C(C=C(C)[O]64)OC(C)(C)C
• Title of publication: Heterometallic molecular precursors for a lithium-iron oxide material: synthesis, solid state structure, solution and gas-phase behaviour, and thermal decomposition.
• Authors of publication: Han, Haixiang; Wei, Zheng; Barry, Matthew C.; Filatov, Alexander S.; Dikarev, Evgeny V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 5644 - 5649
• a: 9.709 ± 0.0008 Å
• b: 17.0101 ± 0.0014 Å
• c: 17.5059 ± 0.0015 Å
• α: 90°
• β: 101.082 ± 0.002°
• γ: 90°
• Cell volume: 2837.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1089
• 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