Information card for entry 4317553

Structure parameters

• Formula: C82 H48 F20 N6 O22 Zn7
• Calculated formula: C82 H48 F20 N6 O22 Zn7
• SMILES: CC#N.c1(c(cccc1F)F)C1[O]2[Zn]3456[O]78[Zn]9([N]#CC)([O]=C(O[Zn]7([O]=C(O4)c4c(F)cccc4F)OC(=[O][Zn]48([O]=C(O9)c7c(F)cccc7F)[O]=1)c1c(F)cccc1F)c1c(F)cccc1F)[O]6C(c1c(F)cccc1F)=[O][Zn]176[O]43[Zn]26([N]#CC)([O]=C(O[Zn]([O]=C(O5)c2c(F)cccc2F)OC(=[O]1)c1c(F)cccc1F)c1c(F)cccc1F)[O]=C(O7)c1c(F)cccc1F.C(#N)C.CC#N.C(#N)C
• Title of publication: Solid-State Structures of Zinc(II) Benzoate Complexes. Catalyst Precursors for the Coupling of Carbon Dioxide and Epoxides
• Authors of publication: Donald J. Darensbourg; Jacob R. Wildeson; Jason C. Yarbrough
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 973 - 980
• a: 12.618 ± 0.002 Å
• b: 14.324 ± 0.002 Å
• c: 14.933 ± 0.002 Å
• α: 62.979 ± 0.003°
• β: 84.892 ± 0.003°
• γ: 80.076 ± 0.003°
• Cell volume: 2368.2 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No