Information card for entry 7121201

Structure parameters

• Formula: C27 H18 Cl4 Ir N5 O2
• Calculated formula: C27 H18 Cl4 Ir N5 O2
• SMILES: c1ccn2c3c(cc(cc3Cl)Cl)[Ir]34(c5c(c(cc(c5)Cl)Cl)n5ccc[n]35)([n]12)[N]1CCOC=1c1c(cccc1)O4
• 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: 11.546 ± 0.016 Å
• b: 13.292 ± 0.019 Å
• c: 13.599 ± 0.019 Å
• α: 109.302 ± 0.003°
• β: 110.41 ± 0.002°
• γ: 103.766 ± 0.003°
• Cell volume: 1692 ± 4 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: 0.1148
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No