Information card for entry 4083357

Structure parameters

• Formula: C44 H15 B2 F36 N2 O2
• Calculated formula: C44 H15 B2 F36 N2 O2
• SMILES: [NH2]([B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C(C(F)(F)F)(C(F)(F)F)(O)C[NH+](C)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: 19.9131 ± 0.0008 Å
• b: 16.5262 ± 0.0007 Å
• c: 28.8817 ± 0.0011 Å
• α: 90°
• β: 98.104 ± 0.001°
• γ: 90°
• Cell volume: 9409.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1635
• Residual factor for significantly intense reflections: 0.1266
• Weighted residual factors for significantly intense reflections: 0.3317
• Weighted residual factors for all reflections included in the refinement: 0.3596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.275
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No