Information card for entry 7037195

Structure parameters

• Formula: C44 H33 Cl6 F10 Ir N5 P S2
• Calculated formula: C44 H33 Cl6 F10 Ir N5 P S2
• SMILES: [Ir]123([n]4c(c5[n]1c(c1c(sc(c1)C)C)c([nH]5)c1c(sc(c1)C)C)cccc4)([n]1c(c4c2cc(F)cc4F)cccc1)[n]1c(c2c3cc(F)cc2F)cccc1.ClC(Cl)Cl.ClC(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Two bisthienylethene-Ir(iii) complexes showing acid/base-induced structural transformation and on-off luminescence switching in solution.
• Authors of publication: Cao, Deng-Ke; Hu, Jiong-Sheng; Li, Min-Qiang; Gong, Dan-Ping; Li, Xiao-Xiong; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 21008 - 21015
• a: 13.094 ± 0.0007 Å
• b: 23.2706 ± 0.0013 Å
• c: 17.1498 ± 0.0009 Å
• α: 90°
• β: 104.668 ± 0.001°
• γ: 90°
• Cell volume: 5055.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No