Information card for entry 4125654

Structure parameters

• Formula: C34 H24 F6 Ir N6 P S2
• Calculated formula: C34 H24 F6 Ir N6 P S2
• SMILES: c12c(sc3[n]1[Ir]14([n]5ccccc5c5[n]1cccc5)([n]1c5ccccc5sc31)[n]1ccccc1c1[n]4cccc1)cccc2.[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: 12.2991 ± 0.0019 Å
• b: 13.34 ± 0.002 Å
• c: 40.35 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6620.2 ± 1.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0171
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for all reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.0405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9244
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No