Information card for entry 7233188

Structure parameters

• Formula: C42 H38 F12 Ir N4 P
• Calculated formula: C42 H38 F12 Ir N4 P
• SMILES: [Ir]123([n]4ccccc4c4cc(ccc24)C(F)(F)F)([n]2c(c4c3ccc(c4)C(F)(F)F)cccc2)[n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Pulsed-current versus constant-voltage light-emitting electrochemical cells with trifluoromethyl-substituted cationic iridium(III) complexes
• Authors of publication: Nail M. Shavaleev; Rosario Scopelliti; Michael Gratzel; Mohammad K. Nazeeruddin; Antonio Pertegas; Cristina Roldan-Carmona; Daniel Tordera; Henk J. Bolink
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2013
• Journal volume: 1
• Pages of publication: 2241 - 2248
• a: 13.44 ± 0.003 Å
• b: 13.5222 ± 0.0013 Å
• c: 26.448 ± 0.006 Å
• α: 90°
• β: 91.526 ± 0.016°
• γ: 90°
• Cell volume: 4804.9 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No