Information card for entry 7041684

Structure parameters

• Formula: C48 H78 Li2 Mg2 O18
• Calculated formula: C48 H78 Li2 Mg2 O18
• SMILES: [Mg]12345[O]=C(OC(C)(C)C)C=C([O]1[Li]16[O]4(C(C)=CC(=[O]1)OC(C)(C)C)[Mg]147([O]=C(OC(C)(C)C)C=C([O]1[Li]1([O]2C(C)=CC(=[O]3)OC(C)(C)C)[O]57C(C)=CC(=[O]1)OC(C)(C)C)C)[O]6C(C)=CC(=[O]4)OC(C)(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: 11.556 ± 0.005 Å
• b: 12.211 ± 0.005 Å
• c: 12.471 ± 0.005 Å
• α: 103.66 ± 0.005°
• β: 106.731 ± 0.005°
• γ: 111.403 ± 0.005°
• Cell volume: 1449.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No