Information card for entry 7041270

Structure parameters

• Formula: C39 H27 F10 Ir N5 O P
• Calculated formula: C39 H25 F10 Ir N5 O P
• SMILES: [Ir]123([n]4ccccc4c4c1cc(F)cc4F)([n]1ccccc1c1c2cc(F)cc1F)[n]1c(n(c2ccccc12)C)c1ccc2ccccc2[n]31.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Cyclometalated Ir(iii) complexes containing quinoline-benzimidazole-based N^N ancillary ligands: structural and luminescence modulation by varying the substituent groups or the protonation/deprotonation state of imidazole units.
• Authors of publication: Gong, Dan-Ping; Gao, Tai-Bao; Cao, Deng-Ke; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 46
• Journal issue: 1
• Pages of publication: 275 - 286
• a: 8.7354 ± 0.0008 Å
• b: 25.433 ± 0.002 Å
• c: 17.5961 ± 0.0016 Å
• α: 90°
• β: 90.296 ± 0.003°
• γ: 90°
• Cell volume: 3909.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No