Information card for entry 7029419

Structure parameters

• Formula: C30 H31 Cl2 Ir N4 O6
• Calculated formula: C30 H31 Cl2 Ir N4 O6
• Title of publication: Structure-property relationships based on Hammett constants in cyclometalated iridium(iii) complexes: their application to the design of a fluorine-free FIrPic-like emitter.
• Authors of publication: Frey, Julien; Curchod, Basile F. E.; Scopelliti, Rosario; Tavernelli, Ivano; Rothlisberger, Ursula; Nazeeruddin, Mohammad K.; Baranoff, Etienne
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 15
• Pages of publication: 5667 - 5679
• a: 30.259 ± 0.008 Å
• b: 10.1335 ± 0.0011 Å
• c: 39.92 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12241 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No