Information card for entry 1542302

Structure parameters

• Chemical name: (lpt)2Ir(dib)OTf
• Formula: C44 H44 F3 Ir N6 O3 S3
• Calculated formula: C44 H44 F3 Ir N6 O3 S3
• SMILES: [Ir]123([n]4c5ccccc5c(cc4c4sccc14)C)([n]1c4ccccc4c(cc1c1sccc21)C)=C1N(C=CN1CN1C=CN(C=31)CCCC)CCCC.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: 11.6716 ± 0.0007 Å
• b: 12.4594 ± 0.0008 Å
• c: 14.7489 ± 0.0009 Å
• α: 74.683 ± 0.002°
• β: 86.255 ± 0.002°
• γ: 83.689 ± 0.002°
• Cell volume: 2054.6 ± 0.2 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115.04 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: 0.0126
• Residual factor for significantly intense reflections: 0.0123
• Weighted residual factors for significantly intense reflections: 0.0307
• Weighted residual factors for all reflections included in the refinement: 0.0309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No