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Information card for entry 7014901
Preview
| Coordinates | 7014901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 Cl2 N2 O2 Pd |
|---|---|
| Calculated formula | C16 H14 Cl2 N2 O2 Pd |
| SMILES | c1cccc2c1[n]([Pd]([n]1c3ccccc3oc1C)(Cl)Cl)c(C)o2 |
| Title of publication | Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halides. |
| Authors of publication | Jones, Roderick C.; Chojnacka, Maja W.; Quail, J. Wilson; Gardiner, Michael G.; Decken, Andreas; Yates, Brian F.; Gossage, Robert A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 7 |
| Pages of publication | 1594 - 1600 |
| a | 9.5706 ± 0.0005 Å |
| b | 6.5091 ± 0.0004 Å |
| c | 14.8273 ± 0.0008 Å |
| α | 90° |
| β | 118.1 ± 0.003° |
| γ | 90° |
| Cell volume | 814.8 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0448 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179853 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/49. |
7014901.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7014901.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7014901.cif |
| 14879 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7014898, 7014899, 7014900, 7014901, 7014902 via cif-deposit CGI script. |
7014901.cif |
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Users of the data should acknowledge the original authors of the
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