Information card for entry 4339820

Structure parameters

• Common name: 04011
• Formula: C23 H20 Cl2 F6 Ir N4 P S2
• Calculated formula: C23 H20 Cl2 F6 Ir N4 P S2
• SMILES: [Ir]12([n]3c(cccc3)c3sccc13)(c1ccsc1c1[n]2cccc1)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Selective low-temperature syntheses of facial and meridional tris-cyclometalated iridium(III) complexes.
• Authors of publication: McGee, Kari A.; Mann, Kent R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 7800 - 7809
• a: 8.4639 ± 0.0013 Å
• b: 13.114 ± 0.002 Å
• c: 13.816 ± 0.002 Å
• α: 98.724 ± 0.002°
• β: 105.48 ± 0.002°
• γ: 102.992 ± 0.002°
• Cell volume: 1403 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No