Information card for entry 7029537

Structure parameters

• Formula: C50 H44 Cl6 Ir2 N4 O8 S4
• Calculated formula: C50 H44 Cl6 Ir2 N4 O8 S4
• Title of publication: Green-emitting iridium(iii) complexes containing sulfanyl- or sulfone-functionalized cyclometallating 2-phenylpyridine ligands.
• Authors of publication: Constable, Edwin C.; Ertl, Cathrin D.; Housecroft, Catherine E.; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 14
• Pages of publication: 5343 - 5356
• a: 22.0732 ± 0.0012 Å
• b: 21.3598 ± 0.0011 Å
• c: 23.0604 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10872.5 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No