Information card for entry 7044791

Structure parameters

• Formula: C39 H38 Cl F6 Ir N5 O2 P
• Calculated formula: C39 H38 Cl F6 Ir N5 O2 P
• SMILES: [Ir]123(Cl)([n]4c([nH]c5c4cccc5)c4c3ccc3ccccc43)[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O(CC)CC
• Title of publication: Coordination mode-induced isomeric cyclometalated [Ir(tpy)(nbi)Cl](PF6) complexes: distinct luminescence, self-assembly and cellular imaging behaviors
• Authors of publication: Gao, Tao-Bao; Yan, Run-Qi; Metherell, Alexander J.; Cao, Deng-Ke; Ye, Deju; Ward, Michael D.
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 15.5188 ± 0.0007 Å
• b: 8.5784 ± 0.0003 Å
• c: 30.9458 ± 0.0013 Å
• α: 90°
• β: 92.578 ± 0.004°
• γ: 90°
• Cell volume: 4115.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1167
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2143
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No