Information card for entry 7208030

Structure parameters

• Formula: C41 H30 F6 Ir N6 P
• Calculated formula: C41 H30 F6 Ir N6 P
• SMILES: c12ccccc1c1cccc[n]1[Ir]132(c2ccccc2c2cccc[n]12)[n]1ccccc1c1[n]3c(c2ccccc2)nn1c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Intramolecular π-stacking in cationic iridium(iii) complexes with a triazole‒pyridine type ancillary ligand: synthesis, photophysics, electrochemistry properties and piezochromic behavior
• Authors of publication: Shan, Guo-Gang; Li, Hai-Bin; Zhu, Dong-Xia; Su, Zhong-Min; Liao, Yi
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 25
• Pages of publication: 12736
• a: 14.169 ± 0.005 Å
• b: 15.705 ± 0.005 Å
• c: 17.649 ± 0.005 Å
• α: 109.763 ± 0.005°
• β: 90.435 ± 0.005°
• γ: 91.581 ± 0.005°
• Cell volume: 3694 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No