Information card for entry 4328878

Structure parameters

• Formula: C36 H25 F8 Ir N5 P
• Calculated formula: C36 H25 F8 Ir N5 P
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[n]2ccccc2c2[n]1n(cc2)c1cc(F)cc(F)c1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Control of Intramolecular π-π Stacking Interaction in Cationic Iridium Complexes via Fluorination of Pendant Phenyl Rings
• Authors of publication: Lei He; Dongxin Ma; Lian Duan; Yongge Wei; Juan Qiao; Deqiang Zhang; Guifang Dong; Liduo Wang; Yong Qiu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4502 - 4510
• a: 12.684 ± 0.003 Å
• b: 12.475 ± 0.003 Å
• c: 20.69 ± 0.004 Å
• α: 90°
• β: 95.83 ± 0.03°
• γ: 90°
• Cell volume: 3256.9 ± 1.3 ų
• Cell temperature: 153.2 ± 0.2 K
• Ambient diffraction temperature: 153.2 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No