Information card for entry 7033772

Structure parameters

• Formula: C49 H35 F4 Ir N4 O S2
• Calculated formula: C49 H35 F4 Ir N4 O S2
• SMILES: [Ir]123(Oc4c(c5[n]1c(c1c(sc(c1)C)C)c(n5c1ccccc1)c1c(sc(c1)C)C)cccc4)([n]1c(c4c2cc(F)cc4F)cccc1)[n]1c(c2c3cc(F)cc2F)cccc1
• Title of publication: Heteroleptic Ir(iii) complexes based on 2-(2,4-difluorophenyl)-pyridine and bisthienylethene: structures, luminescence and photochromic properties.
• Authors of publication: Cao, Deng-Ke; Wei, Ruo-Hong; Li, Xiao-Xiong; Chen, Jun-Feng; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 9
• Pages of publication: 4289 - 4296
• a: 13.1823 ± 0.0005 Å
• b: 24.5037 ± 0.001 Å
• c: 14.8078 ± 0.0006 Å
• α: 90°
• β: 114.896 ± 0.001°
• γ: 90°
• Cell volume: 4338.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No