Information card for entry 4088092

Structure parameters

• Formula: C45 H30 Cl2 F10 Ir N8 P
• Calculated formula: C45 H30 Cl2 F10 Ir N8 P
• SMILES: [Ir]123([n]4ccc(/N=N/c5ccccc5)cc4c4[n]1ccc(/N=N/c1ccccc1)c4)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Azobenzene-Appended Bis-Cyclometalated Iridium(III) Bipyridyl Complexes
• Authors of publication: Telleria, Ainara; Pérez-Miqueo, Jorge; Altube, Ainhoa; García-Lecina, Eva; de Cózar, Abel; Freixa, Zoraida
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 5513
• a: 22.4848 ± 0.0006 Å
• b: 9.4724 ± 0.0002 Å
• c: 20.0655 ± 0.0007 Å
• α: 90°
• β: 94.08 ± 0.003°
• γ: 90°
• Cell volume: 4262.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No