Information card for entry 7040687

Structure parameters

• Formula: C60 H50 F6 Ir N6 P
• Calculated formula: C60 H50 F6 Ir N6 P
• SMILES: [Ir]123([n]4c(cc(cc4)c4c(cc(cc4C)C)C)c4c2cccc4)([n]2c(cc(cc2)c2c(cc(cc2C)C)C)c2c3cccc2)[n]2c(cc(cc2)c2ccncc2)c2[n]1ccc(c2)c1ccncc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Exploring the self-assembly and energy transfer of dynamic supramolecular iridium-porphyrin systems.
• Authors of publication: Rota Martir, Diego; Hedley, Gordon J.; Cordes, David B.; Slawin, Alexandra M. Z.; Escudero, Daniel; Jacquemin, Denis; Kosikova, Tamara; Philp, Douglas; Dawson, Daniel M.; Ashbrook, Sharon E.; Samuel, Ifor D. W.; Zysman-Colman, Eli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17195 - 17205
• a: 11.8073 ± 0.0011 Å
• b: 24.288 ± 0.002 Å
• c: 19.7882 ± 0.0019 Å
• α: 90°
• β: 103.905 ± 0.002°
• γ: 90°
• Cell volume: 5508.5 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No