Information card for entry 7040690

Structure parameters

• Formula: C58 H60 F6 Ir N4 P
• Calculated formula: C58 H60 F6 Ir N4 P
• SMILES: c12cc(cc[n]2[Ir]23(c4c1cccc4)([n]1c(cc(cc1)C(C)(C)C)c1cc(cc[n]31)C(C)(C)C)c1c(c3cc(cc[n]23)c2c(cc(cc2C)C)C)cccc1)c1c(cc(cc1C)C)C.[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: 11.8361 ± 0.0013 Å
• b: 19.8984 ± 0.0018 Å
• c: 22.685 ± 0.003 Å
• α: 90°
• β: 103.078 ± 0.006°
• γ: 90°
• Cell volume: 5204.2 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0167
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.0376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No