Information card for entry 4070931

Structure parameters

• Common name: Compound 5
• Formula: C34 H18 F10 N2 Zn
• Calculated formula: C34 H18 F10 N2 Zn
• SMILES: [Zn](c1c(c(c(c(c1F)F)F)F)F)([n]1ccc(cc1)c1ccccc1)(c1c(c(c(c(c1F)F)F)F)F)[n]1ccc(cc1)c1ccccc1
• Title of publication: Synthesis, Structure, and Supramolecular Architecture of Benzonitrile and Pyridine Adducts of Bis(pentafluorophenyl)zinc: Pentafluorophenyl‒Aryl Interactions versus Homoaromatic Pairing
• Authors of publication: Martin, Eddy; Spendley, Claire; Mountford, Andrew J.; Coles, Simon J.; Horton, Peter N.; Hughes, David L.; Hursthouse, Michael B.; Lancaster, Simon J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1436
• a: 17.399 ± 0.003 Å
• b: 17.399 ± 0.003 Å
• c: 19.3 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5842.6 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No