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Information card for entry 1570647
Preview
Coordinates | 1570647.cif |
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Original paper (by DOI) | HTML |
Formula | C77 H27 Cl F25 N4 O P Pd S2 |
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Calculated formula | C77 H27 Cl F25 N4 O P 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 | 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 Å3 |
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 |
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