Information card for entry 7219435

Structure parameters

• Formula: C25 H22 N2 O S2
• Calculated formula: C25 H22 N2 O S2
• SMILES: s1c(C)c(cc1C)c1nc([nH]c1c1c(sc(c1)C)C)c1c(O)ccc2ccccc12
• 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: 7.2652 ± 0.0006 Å
• b: 8.0985 ± 0.0007 Å
• c: 35.69 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2099.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No