Information card for entry 1542301

Structure parameters

• Chemical name: [cis-(Hbta)2Ir(dib)]OTf
• Formula: C42 H40 F3 Ir N6 O3 S3
• Calculated formula: C42 H40 F3 Ir N6 O3 S3
• SMILES: [Ir]123([n]4c(sc5ccccc45)c4c2cccc4)(=C2N(C=CN2CN2C=1N(C=C2)CCCC)CCCC)c1ccccc1c1sc2c(cccc2)[n]31.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Stable luminescent iridium(iii) complexes with bis(N-heterocyclic carbene) ligands: photo-stability, excited state properties, visible-light-driven radical cyclization and CO2reduction, and cellular imaging
• Authors of publication: Yang, Chen; Mehmood, Faisal; Lam, Tsz Lung; Chan, Sharon Lai-Fung; Wu, Yuan; Yeung, Chi-Shun; Guan, Xiangguo; Li, Kai; Chung, Clive Yik-Sham; Zhou, Cong-Ying; Zou, Taotao; Che, Chi-Ming
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3123
• a: 15.8141 ± 0.0006 Å
• b: 16.3895 ± 0.0006 Å
• c: 18.8888 ± 0.0007 Å
• α: 67.048 ± 0.0019°
• β: 67.5521 ± 0.0017°
• γ: 82.559 ± 0.002°
• Cell volume: 4165.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2365
• Residual factor for significantly intense reflections: 0.1713
• Weighted residual factors for significantly intense reflections: 0.3922
• Weighted residual factors for all reflections included in the refinement: 0.4436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No