Information card for entry 4083346

Structure parameters

• Formula: C28 H44 F12 K2 N2 O10
• Calculated formula: C28 H44 F12 K2 N2 O10
• SMILES: [K]12345678[N]9(CC[O]2CC[O]4CC[O]1CC[O]3CC9)CC1([O]5[K]23459%10([F]C1([F]6)F)[N]1(CC[O]72CC[O]3CC[O]4CC[O]5CC1)CC([O]89)(C([F]%10)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Potassium and Well-Defined Neutral and Cationic Calcium Fluoroalkoxide Complexes: Structural Features and Reactivity
• Authors of publication: Roşca, Sorin-Claudiu; Roisnel, Thierry; Dorcet, Vincent; Carpentier, Jean-François; Sarazin, Yann
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5630
• a: 11.9742 ± 0.0002 Å
• b: 16.6795 ± 0.0004 Å
• c: 18.842 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3763.19 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No