Information card for entry 4336522

Structure parameters

• Formula: C43 H23 F12 Ir N2 O2 S4
• Calculated formula: C43 H23 F12 Ir N2 O2 S4
• 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: 17.4704 ± 0.001 Å
• b: 19.583 ± 0.001 Å
• c: 14.9601 ± 0.0007 Å
• α: 90°
• β: 111.644 ± 0.002°
• γ: 90°
• Cell volume: 4757.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No