Information card for entry 8105299

Structure parameters

• Chemical name: 1-[3-(trifluoromethyl)cinnamoyl]-3-(pyridin-2-yl-<i>kN</i>)pyrazole- <i>kN^2^</i>-bis(2-phenylpyridinato-<i>k^2^C,N</i>)iridium(III)
• Formula: C40 H28 F9 Ir N5 O P
• Calculated formula: C40 H28 F9 Ir N5 O P
• SMILES: [Ir]123([n]4ccccc4c4c2cccc4)([n]2ccccc2c2c3cccc2)[n]2ccccc2c2[n]1n(cc2)C(=O)/C=C/c1cc(ccc1)C(F)(F)F.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Crystal structure of 1-[3-(trifluoromethyl)cinnamoyl]-3-(pyridin-2-yl-κN)pyrazole-κ2 N-bis(2-phenylpyridinato-k2 C,N)iridium(III) hexafluorophosphate complex, [C40H28F3IrN5O]PF6
• Authors of publication: Chong, Yan Yi; Mark-Lee, Wun Fui; Ahmad, Ishak; Kassim, Mohammad B.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 4
• Pages of publication: 825 - 829
• a: 20.2282 ± 0.0019 Å
• b: 14.5095 ± 0.0011 Å
• c: 12.6091 ± 0.001 Å
• α: 90°
• β: 96.937 ± 0.003°
• γ: 90°
• Cell volume: 3673.7 ± 0.5 ų
• Cell temperature: 107 K
• Ambient diffraction temperature: 107 ± 2 K
• Number of distinct elements: 7
• 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: 0.0758
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No