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Information card for entry 4104496
Preview
| Coordinates | 4104496.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ru(H)[(SiMe2)(N-[(C5H4N)(SiMe2H)]3(PCy3)2 |
|---|---|
| Formula | C27 H52 N6 Ru Si6 |
| Calculated formula | C27 H52 N6 Ru Si6 |
| SMILES | c1cccc2[n]1[RuH]13([n]4ccccc4N([Si]1(C)C)[SiH](C)C)([n]1ccccc1N([Si]3(C)C)[SiH](C)C)[Si](C)(C)N2[SiH](C)C |
| Title of publication | Versatile Coordination of 2-Pyridinetetramethyldisilazane at Ruthenium: Ru(II) vs Ru(IV) As Evidenced by NMR, X-ray, Neutron, and DFT Studies |
| Authors of publication | Mary Grellier; Tahra Ayed; Jean-Claude Barthelat; Alberto Albinati; Sax Mason; Laure Vendier; Yannick Coppel; Sylviane Sabo-Etienne |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 7633 - 7640 |
| a | 18.588 ± 0.0003 Å |
| b | 18.588 ± 0.0003 Å |
| c | 18.8361 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5636.21 ± 0.16 Å3 |
| Cell temperature | 20 ± 2 K |
| Ambient diffraction temperature | 20 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.108 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 1.16954 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178790 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/44. |
4104496.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104496.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
4104496.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104496.cif |
| 29520 | 2011-11-03 | ../uploads/cif-deposit/cod/cif Adding structures of 4104496 via cif-deposit CGI script. |
4104496.cif |
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Users of the data should acknowledge the original authors of the
structural data.