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Information card for entry 7040458
Preview
Coordinates | 7040458.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | complex 1 |
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Formula | C26 H24 Cl2 F3 N3 O3 Pd S3 |
Calculated formula | C26 H24 Cl2 F3 N3 O3 Pd S3 |
SMILES | [Pd]12([S](Cc3[n]2c(ccc3)C[S]1c1ncccc1)c1ncccc1)Cc1ccccc1.C(S(=O)(=O)[O-])(F)(F)F.C(Cl)Cl |
Title of publication | Oxygenation of a benzyl ligand in SNS-palladium complexes with O2: acceleration by anions or Brønsted acids. |
Authors of publication | Shimokawa, Reina; Kawada, Yumi; Hayashi, Miki; Kataoka, Yasutaka; Ura, Yasuyuki |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 41 |
Pages of publication | 16112 - 16116 |
a | 9.995 ± 0.003 Å |
b | 26.9 ± 0.007 Å |
c | 11.989 ± 0.003 Å |
α | 90° |
β | 113.816 ± 0.003° |
γ | 90° |
Cell volume | 2948.9 ± 1.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 8 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0591 |
Residual factor for significantly intense reflections | 0.0532 |
Weighted residual factors for significantly intense reflections | 0.1297 |
Weighted residual factors for all reflections included in the refinement | 0.1356 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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