Information card for entry 2019154

Structure parameters

• Common name: [H2B(3,5-(CF3)2Pz)2]Tl
• Chemical name: {Bis[3,5-bis(trifluoromethyl)-1<i>H</i>pyrazol-1-yl-κ<i>N</i>^2^]borato}thallium(I)
• Formula: C10 H4 B F12 N4 Tl
• Calculated formula: C10 H4 B F12 N4 Tl
• SMILES: c1(cc(n(n1)[BH2]n1c(cc(C(F)(F)F)n1)C(F)(F)F)C(F)(F)F)C(F)(F)F.[Tl+]
• Title of publication: Thallium(I) complexes of fluorinated bis- and tris(pyrazolyl)borate ligands: [H~2~B{3,5-(CF~3~)~2~pz}~2~]Tl and [HB{3,5-(CF~3~)~2~pz}~3~]Tl
• Authors of publication: Dias, H. V. Rasika; Thankamani, Jose
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 959 - 962
• a: 9.5735 ± 0.0004 Å
• b: 19.6344 ± 0.0009 Å
• c: 8.7321 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1641.37 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0177
• Residual factor for significantly intense reflections: 0.0169
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.0415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No