Information card for entry 2019118

Structure parameters

• Chemical name: [Tris(3-anilinocarbonyl-5-methylpyrazol-1-yl-κ<i>N</i>^2^)borato]thallium(I)
• Formula: C33 H31 B N9 O3 Tl
• Calculated formula: C33 H31 B N9 O3 Tl
• SMILES: [Tl]12[n]3n([BH](n4[n]1c(cc4C)C(=O)Nc1ccccc1)n1[n]2c(cc1C)C(=O)Nc1ccccc1)c(cc3C(=O)Nc1ccccc1)C
• Title of publication: Improved syntheses, and structural and electronic characterization of carboxamide-substituted Tp^CONHPh,Me^ and Tp^CONH<i>t^-Bu,Me</i> ligands
• Authors of publication: Sirianni, Eric R.; Yap, Glenn P. A.; Akturk, Eser S.; Theopold, Klaus H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 947 - 953
• a: 30.2283 ± 0.0004 Å
• b: 30.2283 ± 0.0004 Å
• c: 14.3753 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13135.4 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes