Information card for entry 1542300

Structure parameters

• Chemical name: [(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)([n]2c(sc4c2cccc4)c2c1cccc2)=C1N(CN2C=3N(CCCC)C=C2)C=CN1CCCC.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: 13.346 ± 0.0005 Å
• b: 19.6302 ± 0.0007 Å
• c: 30.1437 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7897.2 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No