Information card for entry 1543134

Structure parameters

• Common name: IrPyr
• Chemical name: YC49
• Formula: C63 H46 Cl12 F6 Ir N4 P
• Calculated formula: C63 H46 Cl12 F6 Ir N4 P
• SMILES: [n]12c(cc(cc1)CCc1ccc3c4c1ccc1c4c(ccc1)cc3)c1[n](ccc(c1)C)[Ir]132([n]2c(cccc2)c2c1ccc1c2cccc1)[n]1c(cccc1)c1c3ccc2c1cccc2.[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: High performance optical oxygen sensors based on iridium complexes exhibiting interchromophore energy shuttling.
• Authors of publication: Medina-Rodríguez, Santiago; Denisov, Sergey A.; Cudré, Yanouk; Male, Louise; Marín-Suárez, Marta; Fernández-Gutiérrez, Alberto; Fernández-Sánchez, Jorge F; Tron, Arnaud; Jonusauskas, Gediminas; McClenaghan, Nathan D.; Baranoff, Etienne
• Journal of publication: The Analyst
• Year of publication: 2016
• Journal volume: 141
• Journal issue: 10
• Pages of publication: 3090 - 3097
• a: 19.7764 ± 0.0014 Å
• b: 17.2133 ± 0.0011 Å
• c: 20.4799 ± 0.0014 Å
• α: 90°
• β: 115.774 ± 0.002°
• γ: 90°
• Cell volume: 6278.1 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0901
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No