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Information card for entry 4066669
Preview
| Coordinates | 4066669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H12 Br N O |
|---|---|
| Calculated formula | C10 H12 Br N O |
| SMILES | BrC1=CC(=O)CC[C@@H]1C(C)(C)C#N |
| Title of publication | Cationic Planar Chiral (η6-Arene)Mn(CO)3+Complexes: Resolution, NMR Study in Chiral-Oriented Solvents, and Applications to the Enantioselective Synthesis of 4-Substituted Cyclohexenones and (η6-Phosphinoarene)Mn(CO)3+Complexes |
| Authors of publication | Eloi, Antoine; Rose-Munch, Françoise; Rose, Eric; Pille, Ariane; Lesot, Philippe; Herson, Patrick |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 17 |
| Pages of publication | 3876 |
| a | 7.5481 ± 0.0004 Å |
| b | 11.1754 ± 0.0007 Å |
| c | 12.3578 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1042.42 ± 0.1 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for all reflections | 0.1002 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9119 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4066669.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066669.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066669.cif |
| 33952 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066669 via cif-deposit CGI script. |
4066669.cif |
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Users of the data should acknowledge the original authors of the
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