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Information card for entry 4071775
Preview
| Coordinates | 4071775.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H41 B F4 Mo O4 |
|---|---|
| Calculated formula | C46 H41 B F4 Mo O4 |
| SMILES | [B](F)(F)(F)[F-].[Mo]1234(C#[O])(C#[O])(C#[O])([O]=C(C)C)[c]5([c]1(Cc1ccccc1)[c]2([c]3(Cc1ccccc1)[c]45Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Ionic Hydrogenation of Ketones with Molybdenum Pentabenzylcyclopentadienyl Hydride Catalysts |
| Authors of publication | Namorado, Sónia; Antunes, Maria Augusta; Veiros, Luis F.; Ascenso, José R.; Duarte, M. Teresa; Martins, Ana M. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 18 |
| Pages of publication | 4589 - 4599 |
| a | 12.661 ± 0.005 Å |
| b | 15.214 ± 0.005 Å |
| c | 21.71 ± 0.007 Å |
| α | 83.015 ± 0.018° |
| β | 89.04 ± 0.02° |
| γ | 89.57 ± 0.02° |
| Cell volume | 4150 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1707 |
| Residual factor for significantly intense reflections | 0.0787 |
| Weighted residual factors for significantly intense reflections | 0.1825 |
| Weighted residual factors for all reflections included in the refinement | 0.2114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210316 (current) | 2018-09-01 | cif/4/ Updating bibliography in entries 4071773-4071775, 4082271. Marking entry 4082271 as a duplicate of entry 4071775. |
4071775.cif |
| 178606 | 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 4/07/17. |
4071775.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071775.cif |
| 89807 | 2013-11-12 | smi/4 Adding SMILES of metal carbonyls. |
4071775.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071775.cif |
| 44032 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071775 via cif-deposit CGI script. |
4071775.cif |
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Users of the data should acknowledge the original authors of the
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