Information card for entry 7132840

Structure parameters

• Formula: C47 H20.5 Cl0.5 F16 N3 P Pd S
• Calculated formula: C47 H20.5 Cl0.5 F16 N3 P Pd S
• SMILES: Fc1c(C=2c3ccc4=C(c5ccc6C(=c7ccc8C(=c9ccc2n9[Pd]([n]78)([n]34)[s]56)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)c2ccccc2)c(F)c(F)c(F)c1F.[P](F)(F)(F)(F)(F)[F-].c1(ccccc1)Cl
• Title of publication: Substitution-pattern- and counteranion-dependent ion-pairing assemblies of heteroporphyrin-based π-electronic cations.
• Authors of publication: Fujita, Masaki; Haketa, Yohei; Seki, Shu; Maeda, Hiromitsu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 31
• Pages of publication: 4190 - 4193
• a: 28.14 ± 0.011 Å
• b: 14.513 ± 0.009 Å
• c: 20.554 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8394 ± 7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.4136 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No