Information card for entry 7208029

Structure parameters

• Formula: C37 H24 F10 Ir N8 P
• Calculated formula: C37 H24 F10 Ir N8 P
• SMILES: c12cc(cc(c1n1ccc[n]1[Ir]132(c2cc(cc(c2n2[n]1ccc2)F)F)[n]1ccccc1c1[n]3c(c2ccccc2)nn1c1ccccc1)F)F.[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: 10.089 ± 0.005 Å
• b: 22.846 ± 0.005 Å
• c: 16.127 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.922 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3650 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.092
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No