Information card for entry 4336521

Structure parameters

• Formula: C42 H27 Cl2 Ir N4 O2 S4
• Calculated formula: C42 H27 Cl2 Ir N4 O2 S4
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)(c1cc(sc1c1sc4c([n]21)cccc4)c1ccc(C#N)cc1)c1cc(sc1c1sc2c([n]31)cccc2)c1ccc(C#N)cc1.C(Cl)Cl
• Title of publication: Palladium-Catalyzed Direct Arylation of Luminescent Bis-Cyclometalated Iridium(III) Complexes Incorporating C^N- or O^O-Coordinating Thiophene-Based Ligands: an Efficient Method for Color Tuning
• Authors of publication: Kassem Beydoun; Moussa Zaarour; J. A. Gareth Williams; Thierry Roisnel; Vincent Dorcet; Aurélien Planchat; Abdou Boucekkine; Denis Jacquemin; Henri Doucet; Véronique Guerchais
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12416 - 12428
• a: 12.4712 ± 0.0008 Å
• b: 12.6001 ± 0.0007 Å
• c: 16.718 ± 0.0009 Å
• α: 112.03 ± 0.002°
• β: 106.407 ± 0.003°
• γ: 111.969 ± 0.003°
• Cell volume: 1966.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No