Information card for entry 7044792

Structure parameters

• Formula: C32 H22 Cl F6 Ir N5 P
• Calculated formula: C32 H22 Cl F6 Ir N5 P
• SMILES: [Ir]123(Cl)([n]4c([nH]c5c4cccc5)c4cccc5cccc3c45)[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-]
• 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: 22.8432 ± 0.0012 Å
• b: 16.3316 ± 0.0009 Å
• c: 16.2218 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6051.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No