Information card for entry 7039172

Structure parameters

• Formula: C46 H42 Br F4 Ir N4 O4 S2
• Calculated formula: C46 H42 Br F4 Ir N4 O4 S2
• SMILES: [Ir]123(Oc4ccc(Br)cc4c4[n]1c(c([nH]4)c1c(sc(c1)C)C)c1c(sc(c1)C)C)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.OC.OC.OC
• Title of publication: Heteroleptic Ir(iii) and Pt(ii) complexes based on 2-(2,4-difluorophenyl)-pyridine and bisthienylethene BrLH: the influence of the metal center on structures, luminescence and photochromism.
• Authors of publication: Gong, Dan-Ping; Cao, Deng-Ke
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 9328 - 9335
• a: 11.976 ± 0.004 Å
• b: 14.503 ± 0.005 Å
• c: 14.914 ± 0.005 Å
• α: 68.852 ± 0.004°
• β: 79.949 ± 0.005°
• γ: 75.8 ± 0.005°
• Cell volume: 2331.5 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No