Information card for entry 4109018

Structure parameters

• Common name: Compound 4b
• Formula: C57 H26 B2 F30 N Tl
• Calculated formula: C57 H26 B2 F30 N Tl
• SMILES: [Tl+].[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)[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.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• 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: 13.781 ± 0.005 Å
• b: 18.151 ± 0.008 Å
• c: 21.698 ± 0.014 Å
• α: 90°
• β: 91.68 ± 0.05°
• γ: 90°
• Cell volume: 5425 ± 5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.081
• 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