Information card for entry 2020601

Structure parameters

• Chemical name: [Tetrakis(3-phenyl-1<i>H</i>-pyrazol-1-yl)borato]thallium(I)
• Formula: C36 H28 B N8 Tl
• Calculated formula: C36 H28 B N8 Tl
• Title of publication: The structures of two scorpionates: thallium tetrakis(3-phenyl-1<i>H</i>-pyrazol-1-yl)borate and potassium tetrakis(3-cyclopropyl-1<i>H</i>-pyrazol-1-yl)borate
• Authors of publication: Infantes, Lourdes; Claramunt, Rosa M.; Sanz, Dionisia; Alkorta, Ibon; Elguero, José
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 819 - 825
• a: 9.9552 ± 0.0006 Å
• b: 13.1693 ± 0.0008 Å
• c: 24.7993 ± 0.0014 Å
• α: 90°
• β: 91.463 ± 0.002°
• γ: 90°
• Cell volume: 3250.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes