Information card for entry 7045451

Structure parameters

• Chemical name: (ppy)2Ir(CH3CN)2
• Formula: C26 H22 Ir N4
• Calculated formula: C26 H22 Ir N4
• SMILES: c12cccc[n]2[Ir]2(c3c1cccc3)(c1c(cccc1)c1cccc[n]21)([N]#CC)[N]#CC
• Title of publication: Ir(iii) complex-based phosphorescence and electrochemiluminescence chemodosimetric probes for Hg(ii) ions with high selectivity and sensitivity.
• Authors of publication: Rhee, Hayoung; Kim, Taemin; Hong, Jong-In
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 3803 - 3810
• a: 14.9543 ± 0.0004 Å
• b: 20.0441 ± 0.0005 Å
• c: 9.0693 ± 0.0002 Å
• α: 90°
• β: 103.535 ± 0.003°
• γ: 90°
• Cell volume: 2642.98 ± 0.12 ų
• Cell temperature: 293 ± 0.4 K
• Ambient diffraction temperature: 293 ± 0.4 K
• Number of distinct elements: 4
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No