Information card for entry 4334808

Structure parameters

• Formula: C41 H41.5 F3 N3 O3.25 S Tl
• Calculated formula: C40 H39 F3 N3 O3 S Tl
• Title of publication: Noncovalent Interactions of Metal Cations and Arenes Probed with Thallium(I) Complexes
• Authors of publication: Titel Jurca; Ilia Korobkov; Serge I. Gorelsky; Darrin S. Richeson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5749 - 5756
• a: 11.5837 ± 0.0004 Å
• b: 12.5411 ± 0.0004 Å
• c: 15.4083 ± 0.0005 Å
• α: 113.57 ± 0.002°
• β: 99.759 ± 0.002°
• γ: 97.068 ± 0.002°
• Cell volume: 1976.33 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0302
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No