Information card for entry 1513647

Structure parameters

• Formula: C30 H44 F6 Li2 N4 O2
• Calculated formula: C30 H44 F6 Li2 N4 O2
• SMILES: [Li]12([N](C)(C)CC[N]1(C)C)C1(c3c(C(F)(F)F)cccc3)C[O]1[Li]1([N](C)(C)CC[N]1(C)C)C1(c3c(C(F)(F)F)cccc3)C[O]12
• Title of publication: Direct observation of a lithiated oxirane: a synergistic study using spectroscopic, crystallographic, and theoretical methods on the structure and stereodynamics of lithiated ortho-trifluoromethyl styrene oxide
• Authors of publication: Salomone, Antonio; Perna, Filippo M.; Falcicchio, Aurelia; Nilsson Lill, Sten O.; Moliterni, Anna; Michel, Reent; Florio, Saverio; Stalke, Dietmar; Capriati, Vito
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 528
• a: 9.593 ± 0.002 Å
• b: 11.372 ± 0.002 Å
• c: 15.779 ± 0.003 Å
• α: 90°
• β: 106.11 ± 0.02°
• γ: 90°
• Cell volume: 1653.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No