Information card for entry 7023424

Structure parameters

• Formula: C42 H30 Ir N4 P S3
• Calculated formula: C42 H30 Ir N4 P S3
• SMILES: c12ccsc1c1c(cc(c3cccs3)s1)[P](c1ccccc1)(c1ccccc1)[Ir]132(c2c(cccc2)n2ccc[n]12)c1ccccc1n1ccc[n]31
• Title of publication: Photophysical behaviour of cyclometalated iridium(III) complexes with phosphino(terthiophene) ligands.
• Authors of publication: Moore, Stephanie A.; Davies, David L.; Karim, Marcus M.; Nagle, Jeffrey K.; Wolf, Michael O.; Patrick, Brian O.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 34
• Pages of publication: 12354 - 12363
• a: 9.9313 ± 0.0003 Å
• b: 17.0695 ± 0.0004 Å
• c: 20.9214 ± 0.0005 Å
• α: 90°
• β: 91.624 ± 0.001°
• γ: 90°
• Cell volume: 3545.22 ± 0.16 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0441
• 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