Information card for entry 7019144

Structure parameters

• Formula: C84 H102 Li6 O12
• Calculated formula: C84 H102 Li6 O12
• SMILES: [Li]12([O]34c5cc(ccc5)Cc5c(C)c6c(c(c5C)Cc5cc([O]78[Li]4([O]49[Li]3([O]3CCCC3)[O]32[Li]2([O]([Li]79[O]7CCCC7)(c7cc(ccc7)Cc7c(c(c(C)c(c7C)Cc7cc3ccc7)Cc3cc4ccc3)C)[Li]8([O]12c1cc(ccc1)C6)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1)ccc5)C)[O]1CCCC1
• 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: 19.5449 ± 0.0006 Å
• b: 19.5449 ± 0.0006 Å
• c: 19.5449 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7466.2 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2544
• Weighted residual factors for all reflections included in the refinement: 0.2687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No