Information card for entry 4083352

Structure parameters

• Formula: C32 H68 Ca2 F12 N4 O6 Si4
• Calculated formula: C32 H68 Ca2 F12 N4 O6 Si4
• SMILES: [Ca]123(N([Si](C)(C)C)[Si](C)(C)C)[O]4C(C(F)(F)F)(C(F)(F)F)C[N]5(CCOC)CC[O](C)[Ca]45(N([Si](C)(C)C)[Si](C)(C)C)[O]1C(C(F)(F)F)(C(F)(F)F)C[N]2(CCOC)CC[O]3C
• 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: 10.8367 ± 0.0003 Å
• b: 12.5531 ± 0.0004 Å
• c: 12.5724 ± 0.0004 Å
• α: 108.346 ± 0.002°
• β: 108.946 ± 0.002°
• γ: 105.913 ± 0.002°
• Cell volume: 1393.96 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No