Information card for entry 1570648

Structure parameters

• Formula: C59 H11 F25 N4 O Pd S2
• Calculated formula: C59 H11 F25 N4 O Pd S2
• SMILES: [Pd]123[n]4c5C(=c6n2c(=C(c2sc(c7sc(cc7)C(=c7nc(C(=C8NC(=[O]1)C(C(=c4cc5)c1c(F)c(F)c(F)c(F)c1F)=C8)c1c(F)c(F)c(F)c(F)c1F)cc7)c1c(F)c(F)c(F)c(F)c1F)cc32)c1c(F)c(F)c(F)c(F)c1F)cc6)c1c(F)c(F)c(F)c(F)c1F
• 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: 12.633 ± 0.002 Å
• b: 16.87 ± 0.003 Å
• c: 18.51 ± 0.003 Å
• α: 113.418 ± 0.004°
• β: 96.893 ± 0.004°
• γ: 108.505 ± 0.004°
• Cell volume: 3292.5 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No