Information card for entry 4125560

Structure parameters

• Formula: C35.5 H27 Cl3 F6 Ir N4 P S
• Calculated formula: C34 H24 F6 Ir N4 P S
• SMILES: [Ir]123([n]4c(c5c1cccc5)cccc4)([n]1c(sc4c1cccc4)c1[n]2cccc1)[n]1c(c2c3cccc2)cccc1.[P](F)(F)(F)(F)(F)[F-]
• 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: 14.4951 ± 0.0015 Å
• b: 13.7676 ± 0.0014 Å
• c: 18.7348 ± 0.0019 Å
• α: 90°
• β: 106.359 ± 0.003°
• γ: 90°
• Cell volume: 3587.4 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for all reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9999
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No