Information card for entry 7033769

Structure parameters

• Formula: C21 H20 N2 O S2
• Calculated formula: C21 H20 N2 O S2
• SMILES: s1c(C)c(cc1C)c1c(c2c(sc(c2)C)C)nc(c2c(O)cccc2)[nH]1
• 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: 10.083 ± 0.004 Å
• b: 15.939 ± 0.007 Å
• c: 11.976 ± 0.005 Å
• α: 90°
• β: 98.764 ± 0.011°
• γ: 90°
• Cell volume: 1902.2 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.157
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No