Information card for entry 7118098

Structure parameters

• Formula: C54 H34 Cl8 F12 Ir2 N12 P2
• Calculated formula: C54 H34 Cl8 F12 Ir2 N12 P2
• SMILES: [Ir]123([N](c4ccc([N]5[Ir]67([n]8c(C=5)cccc8)([n]5n(ccc5)c5c6cc(Cl)cc5Cl)[n]5n(ccc5)c5c7cc(Cl)cc5Cl)cc4)=Cc4[n]1cccc4)([n]1n(ccc1)c1c2cc(Cl)cc1Cl)[n]1n(ccc1)c1c3cc(Cl)cc1Cl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Anion-specific aggregation induced phosphorescence emission (AIPE) in an ionic iridium complex in aqueous media
• Authors of publication: Guangfu Li; Wei Guan; Shuang Du; Dongxia Zhu; Guogang Shan; Xiaojuan Zhu; Likai Yan; Zhongmin Su; Martin R. Bryce; Andrew P. Monkmand
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16924
• a: 15.504 ± 0.003 Å
• b: 16.732 ± 0.003 Å
• c: 17.196 ± 0.003 Å
• α: 82.46 ± 0.03°
• β: 65.65 ± 0.03°
• γ: 68.98 ± 0.03°
• Cell volume: 3792.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1281
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No