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Information card for entry 1515206
Preview
| Coordinates | 1515206.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Nitro-(1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline)(triphenylphosphine) palladium(II) |
|---|---|
| Formula | C39 H37 Cl2 N2 O6 P Pd |
| Calculated formula | C39 H37 Cl2 N2 O6 P Pd |
| SMILES | c1cc2cc(c(cc2c2Cc3cc(c(cc3[Pd]([n]12)([P](c1ccccc1)(c1ccccc1)c1ccccc1)ON=O)OC)OC)OC)OC.C(Cl)Cl |
| Title of publication | On the appearance of nitrite anion in [PdX(OAc)L2] and [Pd(X)(C^N)L] syntheses (X = OAc or NO2): photocrystallographic identification of metastable Pd(η1-ONO)(C^N)PPh3 |
| Authors of publication | Bajwa, Somia E.; Storr, Thomas E.; Hatcher, Lauren E.; Williams, Thomas J.; Baumann, Christoph G.; Whitwood, Adrian C.; Allan, David R.; Teat, Simon J.; Raithby, Paul R.; Fairlamb, Ian J. S. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 5 |
| Pages of publication | 1656 |
| a | 10.7119 ± 0.0004 Å |
| b | 21.742 ± 0.0012 Å |
| c | 16.4105 ± 0.0006 Å |
| α | 90° |
| β | 105.404 ± 0.004° |
| γ | 90° |
| Cell volume | 3684.7 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0771 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| 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. |
1515206.cif |
| 110900 | 2014-04-20 | cif/ Adding structures of 1515205, 1515206, 1515207, 1515208, 1515209, 1515210, 1515211, 1515212, 1515213, 1515214, 1515215 via cif-deposit CGI script. |
1515206.cif |
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Users of the data should acknowledge the original authors of the
structural data.