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Information card for entry 4511613
Preview
| Coordinates | 4511613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H43 Br N6 O2 Ru |
|---|---|
| Calculated formula | C40 H43 Br N6 O2 Ru |
| SMILES | [RuH]123([n]4c(cccc4CN4C=CN(C=34)c3c(cc(cc3C)C)C)C(N3C=CN(C=23)c2c(cc(cc2C)C)C)C(=[NH]1)c1ccccc1)C#[O].[Br-].OC |
| Title of publication | Lutidine-Derived Ru-CNC Hydrogenation Pincer Catalysts with Versatile Coordination Properties |
| Authors of publication | Filonenko, Georgy A.; Cosimi, Elena; Lefort, Laurent; Conley, Matthew P.; Copéret, Christophe; Lutz, Martin; Hensen, Emiel J. M.; Pidko, Evgeny A. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 8 |
| Pages of publication | 2667 |
| a | 18.358 ± 0.0009 Å |
| b | 14.6031 ± 0.0008 Å |
| c | 14.0683 ± 0.0007 Å |
| α | 90° |
| β | 93.583 ± 0.003° |
| γ | 90° |
| Cell volume | 3764.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.056 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179663 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16. |
4511613.cif |
| 121127 | 2014-08-05 | cif/ Updating files of 4511609, 4511610, 4511611, 4511612, 4511613, 4511614 Original log message: Adding full bibliography for 4511609--4511614.cif. |
4511613.cif |
| 120078 | 2014-07-12 | cif/ Adding structures of 4511609, 4511610, 4511611, 4511612, 4511613, 4511614 via cif-deposit CGI script. |
4511613.cif |
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Users of the data should acknowledge the original authors of the
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