Information card for entry 1570649

Structure parameters

• Formula: C52 H12 F20 N4 O Pd S2
• Calculated formula: C52 H12 F20 N4 O Pd S2
• 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: 17.633 ± 0.003 Å
• b: 18.145 ± 0.003 Å
• c: 19.027 ± 0.003 Å
• α: 104.695 ± 0.004°
• β: 103.672 ± 0.005°
• γ: 112.112 ± 0.004°
• Cell volume: 5067.6 ± 1.5 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: 0.0919
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.2122
• Weighted residual factors for all reflections included in the refinement: 0.2321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No