Information card for entry 7712736

Structure parameters

• Common name: 22113z
• Formula: C17 H12 B F6 N6 Tl
• Calculated formula: C17 H12 B F6 N6 Tl
• Title of publication: Exploring opportunities for tuning phenyltris(pyrazol-1-yl)borate donation by varying the extent of phenyl substituent fluorination.
• Authors of publication: Fischer, Paul J.; Roe, Charley B.; Stephenson, Jasmine N.; Dunscomb, Rachel J.; Carthy, Camille L.; Nataro, Chip; Young, Jr, Victor G
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 17.4697 ± 0.0008 Å
• b: 16.3093 ± 0.0007 Å
• c: 22.5734 ± 0.0011 Å
• α: 90°
• β: 96.179 ± 0.002°
• γ: 90°
• Cell volume: 6394.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No