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Information card for entry 1517971
Preview
| Coordinates | 1517971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 Au Br N |
|---|---|
| Calculated formula | C18 H15 Au Br N |
| SMILES | c1cccc2c3c(cccc3[Au](c3ccccc3)([n]12)Br)C |
| Title of publication | Stoichiometric to catalytic reactivity of the aryl cycloaurated species with arylboronic acids: insight into the mechanism of gold-catalyzed oxidative C(sp2)‒H arylation |
| Authors of publication | Wu, Qian; Du, Chenglong; Huang, Yumin; Liu, Xingyan; Long, Zhen; Song, Feijie; You, Jingsong |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 288 |
| a | 15.9554 ± 0.0003 Å |
| b | 11.7205 ± 0.0002 Å |
| c | 16.839 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3148.98 ± 0.11 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.167 |
| Weighted residual factors for all reflections included in the refinement | 0.1723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1517971.cif |
| 130976 | 2015-02-04 | cif/ Updating files of 1517970, 1517971, 1517972 Original log message: Adding full bibliography for 1517970--1517972.cif. |
1517971.cif |
| 125191 | 2014-10-10 | cif/ Adding structures of 1517970, 1517971, 1517972 via cif-deposit CGI script. |
1517971.cif |
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Users of the data should acknowledge the original authors of the
structural data.