Information card for entry 4082191

Structure parameters

• Formula: C116 H106 F30 O12 Zn6
• Calculated formula: C116 H106 F30 O12 Zn6
• SMILES: c1(c(F)c(F)c(c(c1F)F)F)[Zn]12[O](C(=[O][Zn]3([O]=C([O]4[Zn]5(c6c(c(c(c(c6F)F)F)F)F)[O]=C(C6(C(=C(C(=C6C)C)C)C)C)O[Zn]([O]5C(=[O][Zn]4([O]=C([O]23)C2(C(=C(C(=C2C)C)C)C)C)c2c(c(c(c(c2F)F)F)F)F)C2(C(=C(C(=C2C)C)C)C)C)c2c(F)c(F)c(F)c(F)c2F)C2(C(=C(C(=C2C)C)C)C)C)c2c(c(c(c(c2F)F)F)F)F)C2(C(=C(C(=C2C)C)C)C)C)[Zn]([O]=C(C2(C(=C(C(=C2C)C)C)C)C)O1)c1c(F)c(c(F)c(F)c1F)F.Cc1ccccc1.Cc1ccccc1
• Title of publication: Reactions of CO2with Heteroleptic Zinc and Zinc‒NHC Complexes
• Authors of publication: Jochmann, Phillip; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7503
• a: 12.212 ± 0.004 Å
• b: 13.175 ± 0.004 Å
• c: 19.065 ± 0.005 Å
• α: 70.984 ± 0.015°
• β: 76.826 ± 0.018°
• γ: 85.401 ± 0.017°
• Cell volume: 2823.6 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No