Information card for entry 4082187

Structure parameters

• Formula: C16 H15 F5 Zn
• Calculated formula: C16 H15 F5 Zn
• SMILES: [Zn]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)c1c(F)c(F)c(F)c(F)c1F
• 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: 8.3846 ± 0.0009 Å
• b: 15.3905 ± 0.0015 Å
• c: 12.2821 ± 0.0012 Å
• α: 90°
• β: 99.441 ± 0.003°
• γ: 90°
• Cell volume: 1563.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No