Information card for entry 7049245

Structure parameters

• Formula: C54 H46 F6 Ir N6 P
• Calculated formula: C54 H46 F6 Ir N6 P
• Title of publication: Conjugated, rigidified bibenzimidazole ancillary ligands for enhanced photoluminescence quantum yields of orange/red-emitting iridium(iii) complexes.
• Authors of publication: Henwood, Adam F.; Antón-García, Daniel; Morin, Mégane; Rota Martir, Diego; Cordes, David B.; Casey, Colin; Slawin, Alexandra M. Z.; Lebl, Tomas; Bühl, Michael; Zysman-Colman, Eli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 26
• Pages of publication: 9639 - 9653
• a: 21.578 ± 0.003 Å
• b: 34.277 ± 0.005 Å
• c: 17.791 ± 0.003 Å
• α: 90°
• β: 108.335 ± 0.004°
• γ: 90°
• Cell volume: 12491 ± 3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.2015
• Residual factor for significantly intense reflections: 0.1169
• Weighted residual factors for significantly intense reflections: 0.2924
• Weighted residual factors for all reflections included in the refinement: 0.3398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No