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Information card for entry 4063529
Preview
| Coordinates | 4063529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H23 N O3 Ru |
|---|---|
| Calculated formula | C31 H23 N O3 Ru |
| SMILES | C(#[O])[Ru]1234(C#[O])([NH3])C5(=O)[C]1(=[C]2([C]3(=[C]45c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Deactivation of the Shvo Catalyst by Ammonia: Synthesis, Characterization, and Modeling |
| Authors of publication | Hollmann, Dirk; Jiao, Haijun; Spannenberg, Anke; Bähn, Sebastian; Tillack, Annegret; Parton, Rudy; Altink, Rinke; Beller, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 2 |
| Pages of publication | 473 - 479 |
| a | 12.656 ± 0.003 Å |
| b | 8.767 ± 0.0018 Å |
| c | 22.359 ± 0.005 Å |
| α | 90° |
| β | 101.79 ± 0.03° |
| γ | 90° |
| Cell volume | 2428.5 ± 1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.0224 |
| Residual factor for significantly intense reflections | 0.0182 |
| Weighted residual factors for significantly intense reflections | 0.0471 |
| Weighted residual factors for all reflections included in the refinement | 0.0479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178530 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/35. |
4063529.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063529.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063529.cif |
| 22854 | 2011-08-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4063529 via cif-deposit CGI script. |
4063529.cif |
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Users of the data should acknowledge the original authors of the
structural data.