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Information card for entry 1511982
Preview
| Coordinates | 1511982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H43 Cl O8 P2 Pd |
|---|---|
| Calculated formula | C48 H43 Cl O8 P2 Pd |
| SMILES | [Pd](C(=C(/C(=C/C(=O)OC)C(=O)OC)C(=O)OC)\C(=O)OC)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | On the chemical shifts of agostic protons. |
| Authors of publication | Barquera-Lozada, José Enrique; Obenhuber, Andreas; Hauf, Christoph; Scherer, Wolfgang |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2013 |
| Journal volume | 117 |
| Journal issue | 20 |
| Pages of publication | 4304 - 4315 |
| a | 12.6057 ± 0.0004 Å |
| b | 13.8157 ± 0.0004 Å |
| c | 25.128 ± 0.0008 Å |
| α | 90° |
| β | 99.242 ± 0.002° |
| γ | 90° |
| Cell volume | 4319.4 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0349 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
| 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. |
1511982.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' |
1511982.cif |
| 87164 | 2013-07-14 | cif/ Adding structures of 1511982 via cif-deposit CGI script. |
1511982.cif |
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