Information card for entry 2020599

Structure parameters

• Chemical name: [Bis(3-mesityl-5-methyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)(5-mesityl-3-methyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)hydroborato]thallium(I)
• Formula: C39 H46 B N6 Tl
• Calculated formula: C39 H46 B N6 Tl
• SMILES: [Tl]12[n]3n(c(cc3c3c(cc(cc3C)C)C)C)[BH](n3[n]1c(c1c(cc(cc1C)C)C)cc3C)n1[n]2c(cc1c1c(cc(cc1C)C)C)C
• Title of publication: Comparison of thallium(I) complexes with mesityl-substituted tris(pyrazolyl)hydroborate ligands, [Tl{HB(3-Ms-5-Mepz)~3~}] and [Tl{HB(3-Ms-5-Mepz)~2~(3-Me-5-Mspz)}]
• Authors of publication: Fujisawa, Kiyoshi; Shimizu, Masaya; Szilagyi, Robert K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 786 - 790
• a: 11.5262 ± 0.0013 Å
• b: 11.8485 ± 0.0015 Å
• c: 14.523 ± 0.002 Å
• α: 108.735 ± 0.004°
• β: 100.095 ± 0.003°
• γ: 94.933 ± 0.009°
• Cell volume: 1827.5 ± 0.4 ų
• Cell temperature: 178 K
• Ambient diffraction temperature: 178 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0158
• Residual factor for significantly intense reflections: 0.0146
• Weighted residual factors for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.0383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes