Information card for entry 7040691

Structure parameters

• Formula: C48 H38 N4 O Zn
• Calculated formula: C48 H38 N4 O Zn
• SMILES: c12=C(c3[n]4c(=C(c5ccccc5)c5ccc6C(=c7[n]8[Zn]4(n2c(=C(c8cc7)c2ccccc2)cc1)([O](CC)CC)n56)c1ccccc1)cc3)c1ccccc1
• 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: 14.8095 ± 0.0016 Å
• b: 17.054 ± 0.002 Å
• c: 14.9092 ± 0.0016 Å
• α: 90°
• β: 90.0813 ± 0.0016°
• γ: 90°
• Cell volume: 3765.5 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No