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Information card for entry 4070113
Preview
| Coordinates | 4070113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H14 O |
|---|---|
| Calculated formula | C18 H14 O |
| SMILES | c1cccc2C(O)(c3ccccc3C=Cc12)CC#C |
| Title of publication | X-ray Crystallographic and NMR Spectroscopic Study of (η2-Alkene)(μ-alkyne)pentacarbonyldicobalt Complexes: Arrested Pauson−Khand Reaction Intermediates |
| Authors of publication | Brusey, Sarah A.; Banide, Emilie V.; Dörrich, Steffen; O’Donohue, Paul; Ortin, Yannick; Müller-Bunz, Helge; Long, Conor; Evans, Paul; McGlinchey, Michael J. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 21 |
| Pages of publication | 6308 |
| a | 11.5912 ± 0.0014 Å |
| b | 13.8714 ± 0.0016 Å |
| c | 8.0454 ± 0.0009 Å |
| α | 90° |
| β | 101.579 ± 0.002° |
| γ | 90° |
| Cell volume | 1267.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0534 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4070113.cif |
| 178590 | 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 4/07/01. |
4070113.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070113.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070113.cif |
| 40601 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4070104, 4070105, 4070106, 4070107, 4070108, 4070109, 4070110, 4070111, 4070112, 4070113, 4070114 via cif-deposit CGI script. |
4070113.cif |
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Users of the data should acknowledge the original authors of the
structural data.