Information card for entry 7033770

Structure parameters

• Formula: C27 H24 N2 O S2
• Calculated formula: C27 H24 N2 O S2
• SMILES: s1c(C)c(c2nc(n(c3ccccc3)c2c2c(sc(c2)C)C)c2c(O)cccc2)cc1C
• 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: 11.5307 ± 0.0013 Å
• b: 12.7677 ± 0.0014 Å
• c: 18.229 ± 0.002 Å
• α: 103.512 ± 0.002°
• β: 92.109 ± 0.002°
• γ: 111.527 ± 0.002°
• Cell volume: 2405 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.2153
• 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