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Information card for entry 1505824
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Coordinates | 1505824.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Compound6 |
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Chemical name | chloro(2,6-dichloropyrimidin-4-yl)bis(triphenylphosphoranyl)palladium |
Formula | C40 H31 Cl3 N2 P2 Pd |
Calculated formula | C40 H31 Cl3 N2 P2 Pd |
SMILES | c1(cc(Cl)nc(Cl)n1)[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | A highly regioselective amination of 6-aryl-2,4-dichloropyrimidine. |
Authors of publication | Peng, Zhi-Hui; Journet, Michel; Humphrey, Guy |
Journal of publication | Organic letters |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 3 |
Pages of publication | 395 - 398 |
a | 26.119 ± 0.003 Å |
b | 11.3717 ± 0.0013 Å |
c | 25.521 ± 0.003 Å |
α | 90° |
β | 100.205 ± 0.002° |
γ | 90° |
Cell volume | 7460.3 ± 1.5 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
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 | 0.1119 |
Residual factor for significantly intense reflections | 0.0552 |
Weighted residual factors for significantly intense reflections | 0.1054 |
Weighted residual factors for all reflections included in the refinement | 0.1252 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505824.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505824.cif |
47769 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505824 via cif-deposit CGI script. |
1505824.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.