Information card for entry 7026470

Structure parameters

• Formula: C46 H41 F6 Ir N5 O P
• Calculated formula: C46 H41 F6 Ir N5 O P
• SMILES: [Ir]123(c4ccccc4c4cccc[n]14)([n]1ccccc1c1ccccc21)[n]1ccc(cc1c1[n]3ccc(c1)C)/C=C/C(=O)c1ccc(N(CC)CC)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A sensitive phosphorescent thiol chemosensor based on an iridium(III) complex with alpha,beta-unsaturated ketone functionalized 2,2'-bipyridyl ligand.
• Authors of publication: Zhao, Na; Wu, Yu-Hui; Shi, Lin-Xi; Lin, Qi-Pu; Chen, Zhong-Ning
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 35
• Pages of publication: 8288 - 8295
• a: 13.256 ± 0.003 Å
• b: 13.706 ± 0.003 Å
• c: 31.379 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5701 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0762
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No