Information card for entry 7219436

Structure parameters

• Formula: C49 H41 F4 Ir N4 O3 S2
• Calculated formula: C49 H41 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)c1c(cc4)cccc1)([n]1c(c4c3cc(F)cc4F)cccc1)[n]1c(c3c2cc(F)cc3F)cccc1.OC.OC
• Title of publication: Two heteroleptic Ir(iii)‒bisthienylethene compounds: syntheses, structures and aggregation-induced luminescence
• Authors of publication: Wei, Ruo-Hong; Chen, Jun-Feng; Feng, Jia-Qi; Hu, Jiong-Sheng; Cao, Deng-Ke
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 19
• Pages of publication: 14359
• a: 10.8322 ± 0.0015 Å
• b: 11.8007 ± 0.0016 Å
• c: 18.99 ± 0.003 Å
• α: 75.86 ± 0.002°
• β: 73.658 ± 0.002°
• γ: 83.633 ± 0.002°
• Cell volume: 2256.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No