Information card for entry 1570650

Structure parameters

• Formula: C87 H36 F25 N6 O P Pd2 S2
• Calculated formula: C87 H36 F25 N6 O P Pd2 S2
• SMILES: [Pd]123[n]4c5ccc4C(=c4n2c(cc4)=C(C2C(=[O]1)[N]1[Pd]([P](c4ccccc4)(c4ccccc4)c4ccccc4)(n4c(=C(C=1C=2)c1c(F)c(F)c(F)c(F)c1F)ccc4=C(c1sc(cc1)c1sc(C=5c2c(F)c(F)c(F)c(F)c2F)c3c1)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.N#CC.N#CC
• 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: 14.977 ± 0.002 Å
• b: 16.782 ± 0.002 Å
• c: 16.991 ± 0.002 Å
• α: 106.814 ± 0.004°
• β: 90.699 ± 0.005°
• γ: 107.905 ± 0.004°
• Cell volume: 3866 ± 0.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No