Information card for entry 7032979

Structure parameters

• Formula: C47 H41 Ir N4 O2 P2
• Calculated formula: C47 H41 Ir N4 O2 P2
• SMILES: [Ir]123([P](Oc4c2cccc4)(c2ccccc2)c2ccccc2)([P](Oc2c3cccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2c2n1nc(n2)C(C)(C)C
• 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: 14.7866 ± 0.0007 Å
• b: 17.6171 ± 0.0008 Å
• c: 30.571 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7963.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No