Information card for entry 7032980

Structure parameters

• Formula: C42.21 H39.41 Cl2.41 Ir N4 O3 P2
• Calculated formula: C42.203 H39.406 Cl2.406 Ir N4 O3 P2
• Title of publication: A new insight into the chemistry of iridium(iii) complexes bearing phenyl phenylphosphonite cyclometalate and chelating pyridyl triazolate: the excited-state proton transfer tautomerism via an inter-ligand PO-HN hydrogen bond.
• Authors of publication: Lin, Cheng-Huei; Liao, Jia-Ling; Wu, Yu-Sin; Liao, Kuan-Yu; Chi, Yun; Chen, Chi-Lin; Lee, Gene-Hsiang; Chou, Pi-Tai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 8406 - 8418
• a: 13.2294 ± 0.0006 Å
• b: 22.1241 ± 0.001 Å
• c: 14.3469 ± 0.0007 Å
• α: 90°
• β: 98.5169 ± 0.001°
• γ: 90°
• Cell volume: 4152.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No