Information card for entry 7041272

Structure parameters

• Formula: C38 H22 F4 Ir N5
• Calculated formula: C38 H22 F4 Ir N5
• SMILES: [Ir]123([n]4ccccc4c4c2cc(F)cc4F)([n]2ccccc2c2c3cc(F)cc2F)[n]2c3ccccc3ccc2c2nc3ccccc3n12
• 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: 14.8815 ± 0.0009 Å
• b: 18.387 ± 0.0011 Å
• c: 22.3395 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6112.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No