Information card for entry 4070927

Structure parameters

• Common name: Compound 2
• Formula: C38 H18 F10 N2 Zn
• Calculated formula: C38 H18 F10 N2 Zn
• SMILES: C(c1ccc(cc1)c1ccccc1)#[N][Zn](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)[N]#Cc1ccc(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: 31.3419 ± 0.0006 Å
• b: 6.7316 ± 0.0001 Å
• c: 32.006 ± 0.0006 Å
• α: 90°
• β: 112.57 ± 0.001°
• γ: 90°
• Cell volume: 6235.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No