Information card for entry 2221366

Structure parameters

• Chemical name: <i>cis</i>-Bis[2-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)ethenyl](pentane- 2,4-dionato-κ^2^<i>O</i>,<i>O</i>')iridium(III)
• Formula: C35 H25 F2 Ir N2 O2 S2
• Calculated formula: C35 H25 F2 Ir N2 O2 S2
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1c4c(sc1C=C2c1ccc(F)cc1)cccc4)[n]1c2c(sc1C=C3c1ccc(F)cc1)cccc2
• Title of publication: <i>cis</i>-Bis[2-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)ethenyl](pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')iridium(III)
• Authors of publication: Xiao, Guo-Yong; Lei, Peng; Chi, Hai-Jun; Hu, Zhi-Zhi; Li, Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: m440
• a: 9.1632 ± 0.0018 Å
• b: 17.736 ± 0.004 Å
• c: 18.823 ± 0.004 Å
• α: 90°
• β: 93.06 ± 0.03°
• γ: 90°
• Cell volume: 3054.7 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0324
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes