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Information card for entry 4084180
Preview
| Coordinates | 4084180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H41 As2 Cl N2 O Ru S |
|---|---|
| Calculated formula | C50 H41 As2 Cl N2 O Ru S |
| SMILES | [Ru]1([n]2ccccc2C(=Nc2ccc(C)cc2)S1)([As](c1ccccc1)(c1ccccc1)c1ccccc1)([As](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)C#[O] |
| Title of publication | Direct Synthesis of Amides from Coupling of Alcohols and Amines Catalyzed by Ruthenium(II) Thiocarboxamide Complexes under Aerobic Conditions |
| Authors of publication | Sindhuja, Elangovan; Ramesh, Rengan; Balaji, Sundarraman; Liu, Yu |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 16 |
| Pages of publication | 4269 |
| a | 13.018 ± 0.003 Å |
| b | 20.722 ± 0.004 Å |
| c | 17.252 ± 0.004 Å |
| α | 90° |
| β | 109.05 ± 0.03° |
| γ | 90° |
| Cell volume | 4399 ± 1.8 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178730 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/41. |
4084180.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4084180.cif |
| 123095 | 2014-09-06 | cif/ Updating files of 4084178, 4084179, 4084180, 4084181 Original log message: Adding full bibliography for 4084178--4084181.cif. |
4084180.cif |
| 122150 | 2014-08-18 | cif/ Adding structures of 4084178, 4084179, 4084180, 4084181 via cif-deposit CGI script. |
4084180.cif |
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