Information card for entry 7121202

Structure parameters

• Formula: C30 H22 F6 Ir N5 O3
• Calculated formula: C30 H24 F6 Ir N5 O3
• SMILES: c1ccn2c3c(ccc(c3)C(F)(F)F)[Ir]34(c5c(cc(cc5)C(F)(F)F)n5ccc[n]35)([n]12)[N]1=C(c2c(cccc2)O4)OCC1.CO
• 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: 13.872 ± 0.0016 Å
• b: 10.096 ± 0.0012 Å
• c: 22.338 ± 0.003 Å
• α: 90°
• β: 105.767 ± 0.002°
• γ: 90°
• Cell volume: 3010.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0734
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No