Information card for entry 4106252

Structure parameters

• Formula: C62 H48 B2 Cl2 F30 N2 O5
• Calculated formula: C62 H48 B2 Cl2 F30 N2 O5
• SMILES: [NH2]([B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[NH+]1(CCOCCOCCOCCOCC1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.C(Cl)Cl
• Title of publication: Discrete, Solvent-Free Alkaline-Earth Metal Cations: Metal...Fluorine Interactions and ROP Catalytic Activity
• Authors of publication: Yann Sarazin; Bo Liu; Thierry Roisnel; Laurent Maron; Jean-François Carpentier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9069 - 9087
• a: 12.1229 ± 0.0003 Å
• b: 13.3121 ± 0.0004 Å
• c: 20.7018 ± 0.0006 Å
• α: 90.325 ± 0.001°
• β: 96.079 ± 0.001°
• γ: 101.622 ± 0.001°
• Cell volume: 3252.74 ± 0.16 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: 0.0751
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No