Information card for entry 7041686

Structure parameters

• Formula: C48 H78 Fe2 Li2 O18
• Calculated formula: C48 H78 Fe2 Li2 O18
• SMILES: CC1=CC(=[O][Li]23[O]41[Fe]156([O]=C(C=C(C)[O]21)OC(C)(C)C)[O]12C(=CC(=[O][Li]2([O]2C(C)=CC(=[O][Fe]7412[O]3C(C)=CC(=[O]7)OC(C)(C)C)OC(C)(C)C)[O]5C(C)=CC(=[O]6)OC(C)(C)C)OC(C)(C)C)C)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: 11.643 ± 0.002 Å
• b: 12.253 ± 0.002 Å
• c: 12.534 ± 0.002 Å
• α: 103.777 ± 0.002°
• β: 106.65 ± 0.002°
• γ: 111.299 ± 0.002°
• Cell volume: 1474.2 ± 0.4 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: 0.0371
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No