Information card for entry 7032982

Structure parameters

• Formula: C43 H41 Cl2 Ir N4 O3 P2
• Calculated formula: C43 H41 Cl2 Ir N4 O3 P2
• SMILES: [Ir]123(P(=O)(Oc4c2cccc4)c2ccccc2)([P](Oc2c3cccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2c2[n]1n(c(n2)C(C)(C)C)C.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: 11.6481 ± 0.0005 Å
• b: 21.5974 ± 0.001 Å
• c: 16.3516 ± 0.0007 Å
• α: 90°
• β: 101.474 ± 0.0011°
• γ: 90°
• Cell volume: 4031.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No