Information card for entry 7049244

Structure parameters

• Formula: C62.5 H51 Cl F6 Ir N6 P
• Calculated formula: C62.5 H51 Cl 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: 12.3645 ± 0.0011 Å
• b: 14.9064 ± 0.0013 Å
• c: 20.2905 ± 0.0016 Å
• α: 101.234 ± 0.0015°
• β: 103.196 ± 0.0015°
• γ: 107.553 ± 0.0014°
• Cell volume: 3328.5 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No