Information card for entry 4106254

Structure parameters

• Formula: C61 H44 B2 F30 N2 O5 Zn
• Calculated formula: C61 H44 B2 F30 N2 O5 Zn
• 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.[Zn]12345[O]6CC[O]1CC[O]2CC[O]3CC[N]4(CC6)Cc1c(O5)c(C(C)(C)C)cc(C(C)(C)C)c1
• 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: 12.4887 ± 0.0004 Å
• b: 14.478 ± 0.0005 Å
• c: 18.9052 ± 0.0006 Å
• α: 78.553 ± 0.002°
• β: 80.038 ± 0.002°
• γ: 70.356 ± 0.002°
• Cell volume: 3134.31 ± 0.18 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: 0.0839
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No