Information card for entry 4125653

Structure parameters

• Formula: C35 H26 Cl2 F6 Ir N4 O P
• Calculated formula: C35 H26 Cl2 F6 Ir N4 O P
• SMILES: [Ir]123([n]4ccccc4c4ccccc24)([n]2ccccc2c2ccccc32)[n]2ccccc2c2oc3ccccc3[n]12.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Highly Stable Red-Light-Emitting Electrochemical Cells.
• Authors of publication: Ertl, Cathrin D.; Momblona, Cristina; Pertegás, Antonio; Junquera-Hernández, José M; La-Placa, Maria-Grazia; Prescimone, Alessandro; Ortí, Enrique; Housecroft, Catherine E.; Constable, Edwin C.; Bolink, Henk J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 3237 - 3248
• a: 14.6181 ± 0.0015 Å
• b: 13.8956 ± 0.0014 Å
• c: 16.9244 ± 0.0017 Å
• α: 90°
• β: 107.448 ± 0.002°
• γ: 90°
• Cell volume: 3279.6 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for all reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9994
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No