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Information card for entry 1520029
Preview
| Coordinates | 1520029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H6 Br N O |
|---|---|
| Calculated formula | C7 H6 Br N O |
| SMILES | Brc1c(C(=O)N)cccc1 |
| Title of publication | Highly active, chemo- and enantioselective Pt-SPO catalytic systems for the synthesis of aromatic carboxamides |
| Authors of publication | Gulyás, Henrik; Rivilla, Ivan; Curreli, Simona; Freixa, Zoraida; van Leeuwen, Piet W. N. M. |
| Journal of publication | Catal. Sci. Technol. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | 3822 |
| a | 5.0263 ± 0.0006 Å |
| b | 10.9683 ± 0.0015 Å |
| c | 13.3113 ± 0.0014 Å |
| α | 90° |
| β | 93.465 ± 0.003° |
| γ | 90° |
| Cell volume | 732.51 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0227 |
| Residual factor for significantly intense reflections | 0.0197 |
| Weighted residual factors for significantly intense reflections | 0.0499 |
| Weighted residual factors for all reflections included in the refinement | 0.0512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520029.cif |
| 143011 | 2015-07-10 | cif/ Updating files of 1520028, 1520029, 1520030, 1520031, 1520032, 1520033, 1520034 Original log message: Adding full bibliography for 1520028--1520034.cif. |
1520029.cif |
| 137449 | 2015-05-28 | cif/ Adding structures of 1520028, 1520029, 1520030, 1520031, 1520032, 1520033, 1520034 via cif-deposit CGI script. |
1520029.cif |
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Users of the data should acknowledge the original authors of the
structural data.