Information card for entry 7121200

Structure parameters

• Formula: C33 H28 F6 Ir N5 O2
• Calculated formula: C33 H28 F6 Ir N5 O2
• SMILES: C1COC2c3ccccc3O[Ir]34(c5c(cc(cc5)C(F)(F)F)n5c(cc(C)[n]35)C)(c3c(cc(cc3)C(F)(F)F)n3c(cc(C)[n]43)C)[N]1=2
• 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: 10.047 ± 0.0008 Å
• b: 11.116 ± 0.0008 Å
• c: 16.257 ± 0.0013 Å
• α: 98.712 ± 0.0013°
• β: 104.853 ± 0.0014°
• γ: 98.326 ± 0.0014°
• Cell volume: 1702.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No