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Information card for entry 4305631
Preview
| Coordinates | 4305631.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H20 Br2 F2 N P Ru |
|---|---|
| Calculated formula | C12 H20 Br2 F2 N P Ru |
| SMILES | [Ru]12345(Br)(Br)([c]6([cH]5[cH]4[c]3([cH]2[cH]16)C)C(C)C)[P](F)(F)N(C)C |
| Title of publication | Synthesis and Characterization of the Trihalophosphine Compounds of Ruthenium [RuX2(η6-cymene)(PY3)] (X = Cl, Br, Y = F, Cl, Br) and the Related PF2(NMe2) and P(NMe2)3 Compounds; Multinuclear NMR Spectroscopy and the X-ray Single Crystal Structures of [RuBr2(η6-cymene)(PF3)], [RuBr2(η6-cymene)(PF2{NMe2})], and [RuI2(η6-cymene)(P{NMe2}3)] |
| Authors of publication | Ahmed M. A. Boshaala; Stephen J. Simpson; Jochen Autschbach; Shaohui Zheng |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 9279 - 9292 |
| a | 9.5131 ± 0.0005 Å |
| b | 11.3369 ± 0.0012 Å |
| c | 15.628 ± 0.0012 Å |
| α | 90° |
| β | 103.033 ± 0.006° |
| γ | 90° |
| Cell volume | 1642 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179094 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/56. |
4305631.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4305631.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4305631.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4305631.cif |
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