Information card for entry 4073306

Structure parameters

• Formula: C36 H27 Cl5 Cr Tl
• Calculated formula: C36 H27 Cl5 Cr Tl
• SMILES: [Cr]1234([c]5([c]1([c]2([c]3([c]45c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(Cl)(Cl)Cl.[Tl+].C(Cl)Cl
• Title of publication: Synthesis and X-ray Crystal Structure of [(C5Ph5)CrCl(μ-Cl)2Tl]2: An Example of the Rare M−X−TlILinkage (X = Halide)
• Authors of publication: Davis, K. Brian; Harris, T. David; Castellani, Michael P.; Golen, James A.; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 19
• Pages of publication: 4843
• a: 12.519 ± 0.003 Å
• b: 17.679 ± 0.004 Å
• c: 15.887 ± 0.003 Å
• α: 90°
• β: 110.865 ± 0.004°
• γ: 90°
• Cell volume: 3285.6 ± 1.3 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No