Information card for entry 7711874

Structure parameters

• Formula: C62 H42 F6 Ir N6 P S2
• Calculated formula: C62 H42 F6 Ir N6 P S2
• SMILES: [Ir]123([n]4cccc5c4c4[n]2cccc4cc5)(c2c(ccc(N(c4ccccc4)c4ccccc4)c2)c2sc4c([n]12)cccc4)[n]1c(sc2c1cccc2)c1c3cc(N(c2ccccc2)c2ccccc2)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: AIPE-active cationic Ir(III) complexes for efficient detection of 2,4,6-trinitrophenol and oxygen.
• Authors of publication: He, Ping; Chen, Yan; Li, Xiao-Na; Yan, Ying-Ying; Liu, Chun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 128 - 135
• a: 12.5282 ± 0.0006 Å
• b: 29.0665 ± 0.0014 Å
• c: 15.1236 ± 0.0008 Å
• α: 90°
• β: 92.893 ± 0.0017°
• γ: 90°
• Cell volume: 5500.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No