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Information card for entry 4083894
Preview
| Coordinates | 4083894.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H80 Cl6 P4 Ru |
|---|---|
| Calculated formula | C80 H80 Cl6 P4 Ru |
| SMILES | C(#Cc1ccc(cc1)CCCCC)[Ru]12([P](c3ccccc3)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(C#Cc1ccc(cc1)CCCCC)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClC(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Combined Spectroscopic and Quantum Chemical Study of [trans-Ru(C\τb CC6H4R1-4)2(dppe)2]n+and [trans-Ru(C≡CC6H4R1-4)(C\τb CC6H4R2-4)(dppe)2]n+(n= 0, 1) Complexes: Interpretations beyond the Lowest Energy Conformer Paradigm |
| Authors of publication | Marqués-González, Santiago; Parthey, Matthias; Yufit, Dmitry S.; Howard, Judith A. K.; Kaupp, Martin; Low, Paul J. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 18 |
| Pages of publication | 4947 |
| a | 9.6718 ± 0.0002 Å |
| b | 13.2334 ± 0.0003 Å |
| c | 15.1804 ± 0.0004 Å |
| α | 78.104 ± 0.01° |
| β | 76.997 ± 0.01° |
| γ | 72.329 ± 0.01° |
| Cell volume | 1783.81 ± 0.14 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0699 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.932 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178727 (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 4/08/38. |
4083894.cif |
| 126004 | 2014-10-30 | cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds. |
4083894.cif |
| 118960 | 2014-07-04 | cif/ Adding structures of 4083889, 4083890, 4083891, 4083892, 4083893, 4083894, 4083895, 4083896, 4083897, 4083898, 4083899, 4083900 via cif-deposit CGI script. |
4083894.cif |
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