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Information card for entry 4063893
Preview
| Coordinates | 4063893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(η^5^-C~5~Me~5~)Ru{κ^2^-C,N-(=C-CH(SC~5~H~4~N)=CPh~2~} {κ^1^ P-^i^Pr~2~PNH(C~4~H~3~N~2~)}][PF~6~].2(CH~2~Cl~2~) |
|---|---|
| Chemical name | {(diisopropyl-phosphanyl)-(pyridin-2-yl)-amine-κ^1^-P}- {1-(2-mercapto-pyrimidine)-3,3-diphenyl-prop-2-en-1-ylidene‒κ^2^-C,N}- (pentahapto-pentamethyl-cyclopentadienyl)-ruthenium(II) hexafluorophosphate bis(dichloromethane) solvate |
| Formula | C42 H52 Cl4 F6 N4 P2 Ru S |
| Calculated formula | C42 H52 Cl4 F6 N4 P2 Ru S |
| SMILES | [Ru]12345([P](Nc6ncccc6)(C(C)C)C(C)C)([n]6c(SC=5C=C(c5ccccc5)c5ccccc5)nccc6)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl |
| Title of publication | Nucleophilic Addition Reactions to Allenylidene Complexes of Ruthenium Bearing Hemilabile P,N Ligands: Isolation of the Vinylcarbene Complex [Cp*Ru═CHCH═CPh2(iPr2PNHPy)][PF6] |
| Authors of publication | Hyder, Iqbal; Jiménez-Tenorio, Manuel; Puerta, M. Carmen; Valerga, Pedro |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 4 |
| Pages of publication | 726 |
| a | 14.443 ± 0.003 Å |
| b | 15.792 ± 0.003 Å |
| c | 21.226 ± 0.004 Å |
| α | 90° |
| β | 107.49 ± 0.03° |
| γ | 90° |
| Cell volume | 4617.5 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0405 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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 |
|---|---|---|---|
| 194597 (current) | 2017-03-29 | cif/4/ (antanas@echidna.ibt.lt) Replacing the "\K" substring with the "\k" substring in the values of the _chemical_name_common and _chemical_name_systematic data items in entries 4063887, 4063888, 4063889, 4063890, 4063891, 4063892, 4063893, 4064692, 4064693, 4064694, 4065699, 4304592, 4307205, 4317613, 4333324, 4333326. |
4063893.cif |
| 178533 | 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 4/06/38. |
4063893.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063893.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063893.cif |
| 32712 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4063887, 4063888, 4063889, 4063890, 4063891, 4063892, 4063893, 4063894 via cif-deposit CGI script. |
4063893.cif |
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