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Information card for entry 1516327
Preview
| Coordinates | 1516327.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H76 P2 Pd Si |
|---|---|
| Calculated formula | C47 H76 P2 Pd Si |
| SMILES | [Pd]12([P](C3CCCCC3)(C3CCCCC3)c3ccccc3[Si]2(C)c2ccccc2[P]1(C1CCCCC1)C1CCCCC1)CC=C(C)C.CCCCC |
| Title of publication | A mechanistic study of allene carboxylation with CO2resulting in the development of a Pd(ii) pincer complex for the catalytic hydroboration of CO2 |
| Authors of publication | Suh, Hee-Won; Guard, Louise M.; Hazari, Nilay |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 3859 |
| a | 16.1665 ± 0.0011 Å |
| b | 10.3002 ± 0.0007 Å |
| c | 27.3994 ± 0.0019 Å |
| α | 90° |
| β | 102.802 ± 0.007° |
| γ | 90° |
| Cell volume | 4449.1 ± 0.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| 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 | 0.1038 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1516327.cif |
| 123382 | 2014-09-08 | cif/ Updating files of 1516327, 1516328, 1516329, 1516330, 1516331, 1516332, 1516333 Original log message: Adding full bibliography for 1516327--1516333.cif. |
1516327.cif |
| 114583 | 2014-05-28 | cif/ Adding structures of 1516327, 1516328, 1516329, 1516330, 1516331, 1516332, 1516333 via cif-deposit CGI script. |
1516327.cif |
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Users of the data should acknowledge the original authors of the
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