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Information card for entry 1547631
Preview
Coordinates | 1547631.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H30 N2 P2 Pd |
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Calculated formula | C38 H30 N2 P2 Pd |
SMILES | [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#N)C#N |
Title of publication | Ex situ generation of stoichiometric HCN and its application in the Pd-catalysed cyanation of aryl bromides: Evidence for a transmetallation step between two oxidative addition Pd-complexes |
Authors of publication | Skrydstrup, Troels; Kristensen, Steffan Kvist; Eikeland, Espen; Taarning, Esben; Lindhardt, Anders T. |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 9.0667 ± 0.0003 Å |
b | 9.6985 ± 0.0004 Å |
c | 10.1017 ± 0.0003 Å |
α | 111.13 ± 0.003° |
β | 93.15 ± 0.003° |
γ | 108.191 ± 0.003° |
Cell volume | 772.96 ± 0.05 Å3 |
Cell temperature | 100 ± 0.14 K |
Ambient diffraction temperature | 100 ± 0.14 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.022 |
Residual factor for significantly intense reflections | 0.0201 |
Weighted residual factors for significantly intense reflections | 0.0503 |
Weighted residual factors for all reflections included in the refinement | 0.0514 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1547631.html
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