Information card for entry 7027409

Structure parameters

• Chemical name: [methyltris(3-methylpyrazol-1-yl)boratothallium(I)]
• Formula: C13 H18 B N6 Tl
• Calculated formula: C13 H18 B N6 Tl
• SMILES: [Tl]12[n]3n([B](n4[n]1c(cc4)C)(n1[n]2c(cc1)C)C)ccc3C
• Title of publication: A new route to tris(pyrazolyl)borate ligands and new structural variations in TlTp complexes †
• Authors of publication: Janiak, Christoph; Braun, Lothar; Girgsdies, Frank
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 3133
• a: 8.1756 ± 0.0001 Å
• b: 14.1921 ± 0.0001 Å
• c: 13.9746 ± 0.0001 Å
• α: 90°
• β: 96.771 ± 0.001°
• γ: 90°
• Cell volume: 1610.15 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No