Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4066670
Preview
| Coordinates | 4066670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H7 B Br F4 Mn O4 |
|---|---|
| Calculated formula | C10 H7 B Br F4 Mn O4 |
| SMILES | [Mn]12345([c]6([cH]5[cH]4[cH]3[c]2([cH]16)OC)Br)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-] |
| 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 | 7.1425 ± 0.0008 Å |
| b | 12.341 ± 0.0011 Å |
| c | 15.3631 ± 0.0011 Å |
| α | 90° |
| β | 93.477 ± 0.009° |
| γ | 90° |
| Cell volume | 1351.7 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for all reflections | 0.0961 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9246 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4066670.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066670.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066670.cif |
| 33953 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066670 via cif-deposit CGI script. |
4066670.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.