Information card for entry 4322502

Structure parameters

• Formula: C84 H84 Fe Li3 O12
• Calculated formula: C84 H84 Fe Li3 O12
• SMILES: [Fe]123([O]([Li]4([O]5CCCC5)[O]5CCCC5)c5c(c6ccccc6cc5)c5c([O]3[Li]3([O]6CCCC6)[O]6CCCC6)ccc6c5cccc6)([O]4c4c(c5c([O]2[Li]2([O]6CCCC6)[O]6CCCC6)ccc6c5cccc6)c5ccccc5cc4)[O]3c3c(c4c([O]12)ccc1c4cccc1)c1ccccc1cc3
• Title of publication: Syntheses, Crystal Structures, and CD Spectra of Simple Heterobimetallic Transition Metal Binaphtholates
• Authors of publication: Ronald J. Cross; Louis J. Farrugia; Duncan R. McArthur; Robert D. Peacock; Douglas S. C. Taylor
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5698 - 5702
• a: 14.8971 ± 0.0015 Å
• b: 14.8971 ± 0.0015 Å
• c: 19.2849 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3706.4 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 182
• Hermann-Mauguin space group symbol: P 63 2 2
• Hall space group symbol: P 6c 2c
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No