Information card for entry 4328780

Structure parameters

• Formula: C42 H33 F6 Ir N4 O8 S2
• Calculated formula: C42 H33 F6 Ir N4 O8 S2
• SMILES: [Ir]123([n]4c(sc5ccc(cc45)C(F)(F)F)c4c1cccc4)([n]1c(sc4ccc(cc14)C(F)(F)F)c1c3cccc1)[n]1ccc(cc1c1[n]2ccc(c1)C(=O)O)C(=O)[O-].OC.OC.O.O
• Title of publication: Impact of Ligand Modification on Hydrogen Photogeneration and Light-Harvesting Applications Using Cyclometalated Iridium Complexes
• Authors of publication: Yong-Jun Yuan; Ji-Yuan Zhang; Zhen-Tao Yu; Jian-Yong Feng; Wen-Jun Luo; Jin-Hua Ye; Zhi-Gang Zou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4123 - 4133
• a: 13.592 ± 0.003 Å
• b: 13.945 ± 0.003 Å
• c: 23.985 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4546.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No