Information card for entry 4083356

Structure parameters

• Formula: C40 H72 Ca2 F12 N4 O4 Si4
• Calculated formula: C40 H72 Ca2 F12 N4 O4 Si4
• SMILES: [Ca]123([O]4C(C[N]2(CC[O]3C)C)(C(F)(F)[F][Ca]234([O]1C(C[N]2(CC[O]3C)C)(C(F)(F)F)C(F)(F)F)N([Si](C)(C)C)[Si](C)(C)C)C(F)(F)F)N([Si](C)(C)C)[Si](C)(C)C.c1ccccc1.c1ccccc1
• 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: 11.338 ± 0.0009 Å
• b: 11.5183 ± 0.0009 Å
• c: 21.7152 ± 0.0018 Å
• α: 90°
• β: 97.874 ± 0.004°
• γ: 90°
• Cell volume: 2809.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1564
• Residual factor for significantly intense reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.2309
• Weighted residual factors for all reflections included in the refinement: 0.2721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No