Information card for entry 4109012

Structure parameters

• Common name: Compound 3
• Formula: C76 H14 B4 Cl8 F60 N2 O2 Tl4
• Calculated formula: C76 H12 B4 Cl8 F60 N2 O2 Tl4
• SMILES: [B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(F)c(F)c1F)F)F)([NH2][B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(c(c(c1F)F)F)F.[O]1([Tl])[Tl][O]([Tl]1)[Tl].C(Cl)Cl.C(Cl)Cl.[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(F)c(F)c(F)c1F)F)([NH2][B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl.C(Cl)Cl
• Title of publication: Thallium(I) Sandwich, Multidecker, and Ether Complexes Stabilized by Weakly-Coordinating Anions: A Spectroscopic, Structural, and Theoretical Investigation
• Authors of publication: Yann Sarazin; David L. Hughes; Nikolas Kaltsoyannis; Joseph A. Wright; Manfred Bochmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 881 - 894
• a: 11.4827 ± 0.0011 Å
• b: 14.1996 ± 0.0012 Å
• c: 14.2725 ± 0.0008 Å
• α: 105.075 ± 0.005°
• β: 92.968 ± 0.006°
• γ: 101.382 ± 0.007°
• Cell volume: 2189.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No