Information card for entry 7120607

Structure parameters

• Formula: C42 H30 Cl Ir N6
• Calculated formula: C42 H30 Cl Ir N6
• SMILES: [Ir]123([n]4c5c(nc(c4c4ccccc24)C)cccc5)([n]2c(c4c1cccc4)c(nc1c2cccc1)C)[n]1c2c4[n]3cccc4ccc2ccc1.[Cl-]
• Title of publication: Rational design of NIR-emitting iridium(III) complexes for multimodal phosphorescence imaging of mitochondria under two-photon excitation
• Authors of publication: Jin, Chengzhi; Guan, Ruilin; Wu, Jing-Heng; Yuan, Bo; Wang, Li-Li; Huang, Juanjuan; Wang, Hui; Ji, Liang-Nian; Chao, Hui
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 13.3299 ± 0.0005 Å
• b: 13.6244 ± 0.0004 Å
• c: 15.0507 ± 0.0005 Å
• α: 99.824 ± 0.001°
• β: 101.627 ± 0.001°
• γ: 115.766 ± 0.001°
• Cell volume: 2305.48 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1388
• 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