Information card for entry 1570646

Structure parameters

• Formula: C59 H13 F25 N4 O S2
• Calculated formula: C59 H13 F25 N4 O 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: 9.774 ± 0.01 Å
• b: 14.769 ± 0.014 Å
• c: 18.881 ± 0.019 Å
• α: 95.08 ± 0.03°
• β: 95.96 ± 0.04°
• γ: 92.17 ± 0.03°
• Cell volume: 2697 ± 5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2084
• Residual factor for significantly intense reflections: 0.1215
• Weighted residual factors for significantly intense reflections: 0.3026
• Weighted residual factors for all reflections included in the refinement: 0.3407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No