Information card for entry 4106257

Structure parameters

• Formula: C203 H102 B8 Ca4 Cl6 F144 N8 O20
• Calculated formula: C203 H102 B8 Ca4 Cl6 F144 N8 O20
• SMILES: [Ca]1234567[O]8[Ca]9%10%11%12%13([O]7C(C[N]71CC[O]2CC[O]3CC[O]4CC[O]6CC7)(C(F)(F)F)C([F]%10)(F)F)[N]1(CC[O]%11CC[O]%12CC[O]%13CC[O]9CC1)CC8(C([F]5)(F)F)C(F)(F)F.[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.[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(Cl)Cl.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: 17.2351 ± 0.0008 Å
• b: 18.9583 ± 0.0008 Å
• c: 40.8891 ± 0.0017 Å
• α: 76.723 ± 0.002°
• β: 86.104 ± 0.002°
• γ: 63.11 ± 0.002°
• Cell volume: 11587.4 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1641
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2333
• Weighted residual factors for all reflections included in the refinement: 0.2617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No