Information card for entry 7121203

Structure parameters

• Formula: C33 H21 F4 Ir N8 O9
• Calculated formula: C33 H21 F4 Ir N8 O9
• SMILES: [Ir]123(Oc4ccccc4C4OCC[N]1=4)([n]1n(c4c3cc(F)cc4F)ccc1)c1c(n3[n]2ccc3)c(F)cc(F)c1.Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O
• Title of publication: Selective sensing of 2,4,6-trinitrophenol (TNP) in aqueous media with "aggregation-induced emission enhancement" (AIEE)-active iridium(iii) complexes.
• Authors of publication: Che, Weilong; Li, Guangfu; Liu, Xingman; Shao, Kuizhan; Zhu, Dongxia; Su, Zhongmin; Bryce, Martin R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 1730 - 1733
• a: 17.161 ± 0.003 Å
• b: 9.905 ± 0.002 Å
• c: 23.645 ± 0.005 Å
• α: 90 ± 0.03°
• β: 104.93 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 3883.5 ± 1.4 ų
• Cell temperature: 283 ± 2 K
• Ambient diffraction temperature: 283 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No