Information card for entry 4517878

Structure parameters

• Formula: C46 H36 F6 Ir N4 O4 P
• Calculated formula: C46 H36 F6 Ir N4 O4 P
• SMILES: [Ir]123([n]4c(c5c3cccc5)ccc3c4cccc3)([n]3c4ccccc4ccc3c3c2cccc3)[n]2c(c3[n]1ccc(c3)C(=O)OCC)cc(C(=O)OCC)cc2.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Simultaneous Ultrasensitive Detection and Elimination of Drug-Resistant Bacteria by Cyclometalated Iridium(III) Complexes.
• Authors of publication: Gupta, Ajay; Prasad, Puja; Gupta, Shalini; Sasmal, Pijus K.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2020
• a: 12.9355 ± 0.0009 Å
• b: 32.461 ± 0.002 Å
• c: 10.3029 ± 0.0007 Å
• α: 90°
• β: 109.28 ± 0.002°
• γ: 90°
• Cell volume: 4083.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No