Information card for entry 8105814

Structure parameters

• Chemical name: Bis(2-phenylpyridinato-C^2^,N)iridium(O,O'-diethyldithiophosphate)
• Formula: C26 H26 Ir N2 O2 P S2
• Calculated formula: C26 H26 Ir N2 O2 P S2
• SMILES: c12ccccc1c1cccc[n]1[Ir]132(c2ccccc2c2cccc[n]12)[S]=P(OCC)(OCC)S3
• Title of publication: Crystal structure of the phosphorescent complex diethyldithiophosphonato-κ2 S,S′-bis(2-phenylpyridinato-κ2 C,N)iridium(III), C26H26N2O2PS2Ir
• Authors of publication: Chen, Lianqing; Wu, Zhongda
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 669 - 671
• a: 9.4097 ± 0.0006 Å
• b: 13.2837 ± 0.0009 Å
• c: 20.64 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2579.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No