Information card for entry 7705153

Structure parameters

• Formula: C38 H31 Cl6 F6 Ir N5 O P
• Calculated formula: C36 H27 F6 Ir N5 P
• SMILES: [Ir]123([n]4ccccc4c4ccccc24)([n]2ccccc2c2ccccc32)[n]2[nH]c(cc2c2[n]1cccc2)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Bis-cyclometallated Ir(III) complexes containing 2-(1<i>H</i>-pyrazol-3-yl)pyridine ligands; influence of substituents and cyclometallating ligands on response to changes in pH.
• Authors of publication: Abdolla, Noreldin S. Y.; Davies, David L.; Lowe, Mark P.; Singh, Kuldip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 34
• Pages of publication: 12025 - 12036
• a: 15.389 ± 0.003 Å
• b: 14.072 ± 0.002 Å
• c: 19.607 ± 0.003 Å
• α: 90°
• β: 94.216 ± 0.003°
• γ: 90°
• Cell volume: 4234.5 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No