Information card for entry 4070929

Structure parameters

• Common name: Compound 3
• Formula: C34 H16 F10 N4 Zn
• Calculated formula: C34 H16 F10 N4 Zn
• SMILES: [Zn]([N]#Cc1ccc(cc1)n1cccc1)([N]#Cc1ccc(cc1)n1cccc1)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 8.0378 ± 0.0005 Å
• b: 14.0455 ± 0.0007 Å
• c: 14.551 ± 0.0009 Å
• α: 114.357 ± 0.006°
• β: 91.807 ± 0.005°
• γ: 97.603 ± 0.005°
• Cell volume: 1476.6 ± 0.17 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.0258
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No