Information card for entry 7012132

Structure parameters

• Formula: C56 H92 F14 Li2 O8 Ti4
• Calculated formula: C56 H92 F14 Li2 O8 Ti4
• SMILES: C1OCCOCCOCCOC1.C1OCCOCCOCCOC1.[Li]12[F][Ti]345678(F)([c]9(C)[c]4([c]3([c]6([c]59C)C)C)C)[F][Ti]34569([c]%10([c]4([c]9([c]5([c]6%10C)C)C)C)C)(F)([F]7)[F]8[Li]([F]3)[F][Ti]345678(F)([c]9([c]3([c]4([c]5([c]69C)C)C)C)C)[F][Ti]3456([c]9([c]3([c]6([c]4([c]59C)C)C)C)C)(F)([F]7)([F]81)[F]2
• Title of publication: Lithium complexes with a [Cp*2Ti2F7]‒ ligand: 19F NMR probe for lithium solvationElectronic supplementary information (ESI) available: optimised cartesian coordinates. See http://www.rsc.org/suppdata/dt/b2/b207685c/
• Authors of publication: Pevec, Andrej; Perdih, Franc; Košmrlj, Janez; Modec, Barbara; Roesky, Herbert W.; Demšar, Alojz
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 3
• Pages of publication: 420
• a: 11.2521 ± 0.0002 Å
• b: 15.3194 ± 0.0003 Å
• c: 18.6121 ± 0.0003 Å
• α: 90°
• β: 101.424 ± 0.001°
• γ: 90°
• Cell volume: 3144.71 ± 0.1 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No