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Information card for entry 4069663
Preview
| Coordinates | 4069663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C126 H96 Ca Cl4 I2 O18 Ru4 |
|---|---|
| Calculated formula | C126 H84 Ca Cl4 I2 O18 Ru4 |
| SMILES | [C]12(=O)[C]3(c4ccccc4)=[C]4(c5ccccc5)[C]5(c6ccccc6)=[C]1(c1ccccc1)[Ru]2345(C#[O])(C#[O])[I][Ru]1234(C#[O])(C#[O])[C]5(c6ccccc6)=[C]1(c1ccccc1)[C]2(c1ccccc1)=[C]3(c1ccccc1)[C]45=[O][Ca]([OH2])([OH2])([OH2])([OH2])[O]=[C]12[C]3(=[C]4([C]5(=[C]1(c1ccccc1)[Ru]2345([I][Ru]1234([C]5(=[C]1([C]2(=[C]3([C]45=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O])c1ccccc1)c1ccccc1)c1ccccc1.O.O.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Formation of an Iodide-Bridged Diruthenium Complex from [(η5-Ph4C4COH)(CO)2RuI] and [(Ph4C4CO)(CO)2Ru]2: An Efficient Catalyst for Alcohol Oxidation with Ag2O |
| Authors of publication | Do, Youngshil; Ko, Soo-Byung; Hwang, In-Chul; Lee, Kyung-Eun; Lee, Soon W.; Park, Jaiwook |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 15 |
| Pages of publication | 4624 |
| a | 15.6348 ± 0.0002 Å |
| b | 16.9401 ± 0.0002 Å |
| c | 23.1628 ± 0.0003 Å |
| α | 90° |
| β | 95.593 ± 0.001° |
| γ | 90° |
| Cell volume | 6105.58 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0918 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178585 (current) | 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 4/06/96. |
4069663.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069663.cif |
| 40381 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069663 via cif-deposit CGI script. |
4069663.cif |
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