Information card for entry 4109039

Structure parameters

• Common name: Compound 2b
• Formula: C52 H42 B2 F30 N O4 Tl
• Calculated formula: C52 H29 B2 F30 N O4 Tl0.99
• 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: 12.2481 ± 0.0004 Å
• b: 13.7603 ± 0.0005 Å
• c: 17.304 ± 0.0006 Å
• α: 86.556 ± 0.002°
• β: 76.904 ± 0.002°
• γ: 87.12 ± 0.002°
• Cell volume: 2833.38 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Suboptimal structure of: 4109017
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No