Information card for entry 1570647

Structure parameters

• Formula: C77 H27 Cl F25 N4 O P Pd S2
• Calculated formula: C77 H27 Cl F25 N4 O P Pd S2
• SMILES: [Pd]1([N]2=C3C(=c4n1c(cc4)=C(c1sc(c4sc(C(=c5nc(C(=c6[nH]c(=C(C(=C3)C2=O)c2c(F)c(F)c(F)c(F)c2F)cc6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)cc1)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Mono- and bis-Pd(ii) complexes of N-confused dithiahexaphyrin(1.1.1.1.1.0) with the absorption and aromaticity modulated by Pd(ii) coordination, macrocycle contraction and ancillary ligands.
• Authors of publication: Sun, Meng; Xie, Yongshu; Baryshnikov, Glib; Li, Chengjie; Sha, Feng; Wu, Xinyan; Ågren, Hans; Li, Shijun; Li, Qizhao
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2047 - 2054
• a: 16.9156 ± 0.0014 Å
• b: 17.3251 ± 0.0016 Å
• c: 19.0029 ± 0.0017 Å
• α: 70.416 ± 0.003°
• β: 65.162 ± 0.002°
• γ: 76.985 ± 0.003°
• Cell volume: 4738.3 ± 0.7 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No