Information card for entry 4083351

Structure parameters

• Formula: C28 H60 Ca2 F12 N4 O6 Si4
• Calculated formula: C28 H60 Ca2 F12 N4 O6 Si4
• SMILES: [Ca]123([N]([SiH](C)C)[SiH](C)C)[O]4C(C(F)(F)F)(C(F)(F)F)C[N]5(CC[O](C)[Ca]45(N([SiH](C)C)[SiH](C)C)[O]1C(C(F)(F)F)(C(F)(F)F)C[N]2(CC[O]3C)CCOC)CCOC
• 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: 10.5765 ± 0.0009 Å
• b: 10.9923 ± 0.0011 Å
• c: 11.9713 ± 0.0012 Å
• α: 69.105 ± 0.004°
• β: 76.54 ± 0.004°
• γ: 62.713 ± 0.003°
• Cell volume: 1151.54 ± 0.19 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: 0.0506
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No