Information card for entry 7032978

Structure parameters

• Formula: C41 H39 Cl4 Ir O2 P2 S
• Calculated formula: C41 H39 Cl4 Ir O2 P2 S
• SMILES: [Ir]1(Cl)(Cl)([S]2CCCC2)([P](Oc2c1cccc2)(c1ccccc1)c1ccccc1)[P](Oc1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 9.0297 ± 0.0005 Å
• b: 10.6379 ± 0.0006 Å
• c: 40.142 ± 0.002 Å
• α: 90°
• β: 92.521 ± 0.002°
• γ: 90°
• Cell volume: 3852.2 ± 0.4 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: 0.0441
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No