Information card for entry 7019147

Structure parameters

• Formula: C94 H104 Li6 O10
• Calculated formula: C94 H104 Li6 O10
• SMILES: [Li]12[O]34c5cc(ccc5)Cc5c(c6c(c(c5C)Cc5cc([O]71[Li]1([O]8(c9cc(ccc9)C6)[Li]6[O]91[Li]7([O]1CCCC1)[O]12[Li]3([O]6([Li]48[O]2CCCC2)c2cc(ccc2)Cc2c(c(c(c(Cc3cc9ccc3)c2C)C)Cc2cc1ccc2)C)[O]1CCCC1)[O]1CCCC1)ccc5)C)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Lithium phenolates with a hexagonal-prismatic Li(6)O(6) core isolated via a cage-shaped tripodal ligands system: crystal structures and their behavior in solution.
• Authors of publication: Nakajima, Hideto; Yasuda, Makoto; Baba, Akio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 6602 - 6606
• a: 12.9238 ± 0.0013 Å
• b: 13.6966 ± 0.0015 Å
• c: 14.6695 ± 0.0015 Å
• α: 67.099 ± 0.002°
• β: 64.141 ± 0.002°
• γ: 64.306 ± 0.002°
• Cell volume: 2040.6 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1967
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.2179
• Weighted residual factors for all reflections included in the refinement: 0.2804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No