Information card for entry 7033771

Structure parameters

• Formula: C45 H39 F4 Ir N4 O3 S2
• Calculated formula: C45 H39 F4 Ir N4 O3 S2
• SMILES: [Ir]123(Oc4c(c5[n]1c(c1c(sc(c1)C)C)c([nH]5)c1c(sc(c1)C)C)cccc4)([n]1c(c4c2cc(cc4F)F)cccc1)[n]1c(c2c3cc(cc2F)F)cccc1.OC.OC
• 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: 16.885 ± 0.006 Å
• b: 11.685 ± 0.004 Å
• c: 21.931 ± 0.008 Å
• α: 90°
• β: 95.95 ± 0.006°
• γ: 90°
• Cell volume: 4304 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.217
• Weighted residual factors for all reflections included in the refinement: 0.2423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No