Information card for entry 7219437

Structure parameters

• Formula: C48 H41 Ir N4 O2 S2
• Calculated formula: C48 H41 Ir N4 O2 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(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1.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: 11.8712 ± 0.0006 Å
• b: 12.7429 ± 0.0006 Å
• c: 15.5387 ± 0.0008 Å
• α: 98.555 ± 0.001°
• β: 102.678 ± 0.001°
• γ: 111.645 ± 0.001°
• Cell volume: 2062.05 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No