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Information card for entry 4075809
Preview
| Coordinates | 4075809.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H30 Cl F3 N2 P2 Pd |
|---|---|
| Calculated formula | C40 H30 Cl F3 N2 P2 Pd |
| SMILES | [Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(F)nc(F)nc1F |
| Title of publication | Catalytic C−C Coupling Reactions at Nickel by C−F Activation of a Pyrimidine in the Presence of a C−Cl Bond: The Crucial Role of Highly Reactive Fluoro Complexes |
| Authors of publication | Steffen, Andreas; Sladek, Marianna I.; Braun, Thomas; Neumann, Beate; Stammler, Hans-Georg |
| Journal of publication | Organometallics |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 16 |
| Pages of publication | 4057 |
| a | 15.858 ± 0.0001 Å |
| b | 11.677 ± 0.0001 Å |
| c | 20.038 ± 0.0002 Å |
| α | 90° |
| β | 110.995 ± 0.0006° |
| γ | 90° |
| Cell volume | 3464.18 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0605 |
| Weighted residual factors for all reflections included in the refinement | 0.0636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178647 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/58. |
4075809.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4075809.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075809.cif |
| 50678 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4075808, 4075809, 4075810 via cif-deposit CGI script. |
4075809.cif |
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