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Information card for entry 4077475
Preview
| Coordinates | 4077475.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C59 H46 Cl2 O9 Ru3 |
|---|---|
| Calculated formula | C59 H46 Cl2 O9 Ru3 |
| SMILES | [Ru]12345([Ru]6789([Ru]%10%11%121([C]3(=[C]%10(C(c1ccccc1)(c1ccccc1)O)C6%11)OC(=C(c1ccccc1)c1ccccc1)C=2)(C1([C]49%12[C]8(=[CH2]7)C(c2ccccc2)(c2ccccc2)O1)C(C)(C)C)(C#[O])C#[O])(C#[O])(C#[O])C5=O)C#[O].C(Cl)Cl |
| Title of publication | Reactivity of a Triruthenium Acetylide Complex toward Alkynes and the Silica-Mediated Dehydration of Cluster-Bound Alkynols: X-ray Crystal Structures of the Novel Butadienyl Species [Ru3(CO)8{μ3-η8-C(But)CC(Ph)C(H)Ph}] and the Unusual Complex [Ru3(CO)5(μ-CO){μ3-η5-CC(But)- OC(Ph)2CCH}{μ3-η6-CHC(CPh2OH)COC(CPh2)CH}] |
| Authors of publication | Charmant, Jonathan P. H.; Davies, Guy; King, Philip J.; Wigginton, James R.; Sappa, E. |
| Journal of publication | Organometallics |
| Year of publication | 2000 |
| Journal volume | 19 |
| Journal issue | 12 |
| Pages of publication | 2330 |
| a | 10.5781 ± 0.0019 Å |
| b | 15.541 ± 0.003 Å |
| c | 17.914 ± 0.005 Å |
| α | 100.436 ± 0.01° |
| β | 96 ± 0.02° |
| γ | 108.794 ± 0.015° |
| Cell volume | 2699.5 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0797 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0544 |
| Weighted residual factors for all reflections included in the refinement | 0.0628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.921 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178663 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/74. |
4077475.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077475.cif |
| 54587 | 2012-04-28 | cif/ Adding structures of 4077473, 4077474, 4077475 via cif-deposit CGI script. |
4077475.cif |
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Users of the data should acknowledge the original authors of the
structural data.