Information card for entry 1542299

Structure parameters

• Chemical name: [(mfpy)2Ir(dib)]PF6
• Formula: C57 H59 F6 Ir N7 P
• Calculated formula: C57 H59 F6 Ir N7 P
• SMILES: [Ir]123(=C4N(C=CN4CCCC)CN4C=1N(CCCC)C=C4)([n]1c(c4c2cc2c5ccccc5C(c2c4)(C)C)cccc1)[n]1c(c2cc4C(C)(c5ccccc5c4cc32)C)cccc1.[P](F)(F)(F)(F)(F)[F-].C(#N)C
• 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: 14.9598 ± 0.0007 Å
• b: 22.5882 ± 0.0011 Å
• c: 16.6294 ± 0.0008 Å
• α: 90°
• β: 112.453 ± 0.0013°
• γ: 90°
• Cell volume: 5193.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No