Information card for entry 7710641

Structure parameters

• Formula: C33 H29 F6 Ir N7 O2 P
• Calculated formula: C33 H27 F6 Ir N7 O2 P
• SMILES: C(O)c1cn2Cc3[n](c4ccccc4[nH]3)[Ir]34([n]5ccccc5c5ccccc35)(c3c(c5cccc[n]45)cccc3)[n]2n1.O.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Cyclometalated Iridium(III) Complex of a 1,2,3-Triazole-based Ligand for Highly Selective Sensing of Pyrophosphate Ion
• Authors of publication: Khatua, Snehadrinarayan; Rabha, Monosh; Sen, Bhaskar; Sheet, Sanjoy Kr; Aguan, Kripamoy
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 15.508 ± 0.003 Å
• b: 13.606 ± 0.004 Å
• c: 18.951 ± 0.003 Å
• α: 90°
• β: 112.56 ± 0.02°
• γ: 90°
• Cell volume: 3692.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2274
• Residual factor for significantly intense reflections: 0.1312
• Weighted residual factors for significantly intense reflections: 0.3105
• Weighted residual factors for all reflections included in the refinement: 0.3778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No