Information card for entry 7703590

Structure parameters

• Formula: C47 H32 F6 Ir N5 P
• Calculated formula: C47 H33 F6 Ir N5 P
• SMILES: [Ir]123([n]4c5ccccc5ccc4c4ccccc24)([n]2c4ccccc4ccc2c2ccccc32)[n]2ccccc2c2[n]1ccc1c2n(C)c2c1cccc2.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Cyclometalated iridium(iii) complexes for mitochondria-targeted combined chemo-photodynamic therapy.
• Authors of publication: Qin, Wei-Wei; Pan, Zheng-Yin; Cai, Dai-Hong; Li, Yi; He, Liang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 3562 - 3569
• a: 12.4372 ± 0.0013 Å
• b: 15.3865 ± 0.0016 Å
• c: 24.393 ± 0.002 Å
• α: 90°
• β: 102.838 ± 0.003°
• γ: 90°
• Cell volume: 4551.3 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• 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: 0.1855
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2394
• Weighted residual factors for all reflections included in the refinement: 0.284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No