Information card for entry 2235863

Structure parameters

• Chemical name: (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis{5-fluoro-2-[3-(4- fluorophenyl)pyrazin-2-yl]phenyl-κ^2^<i>N</i>^1^,<i>C</i>^1^}iridium(III)
• Formula: C37 H25 F4 Ir N4 O2
• Calculated formula: C37 H25 F4 Ir N4 O2
• SMILES: c12cc(ccc2c2c(ncc[n]2[Ir]231(OC(=CC(=[O]3)C)C)c1c(c3c(ncc[n]23)c2ccc(F)cc2)ccc(c1)F)c1ccc(F)cc1)F
• Title of publication: (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis{5-fluoro-2-[3-(4-fluorophenyl)pyrazin-2-yl]phenyl-κ^2^<i>N</i>^1^,<i>C</i>^1^}iridium(III)
• Authors of publication: Ge, Guo-Ping; Li, Chun-Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1079
• a: 21.03 ± 0.004 Å
• b: 10.01 ± 0.002 Å
• c: 16.118 ± 0.003 Å
• α: 90°
• β: 105.58 ± 0.03°
• γ: 90°
• Cell volume: 3268.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes