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Information card for entry 4071114
Preview
| Coordinates | 4071114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H19 Mn O5 |
|---|---|
| Calculated formula | C23 H19 Mn O5 |
| SMILES | [Mn]1234([CH]5=[C]1(C2([CH]3=[CH]4[C@H]5c1ccccc1)[C@@H](c1ccccc1)O)OC)(C#[O])(C#[O])C#[O].[Mn]1234([CH]5=[C]1(C2([CH]3=[CH]4[C@@H]5c1ccccc1)[C@H](c1ccccc1)O)OC)(C#[O])(C#[O])C#[O] |
| Title of publication | Unprecedented (η5-Formylcyclohexadienyl)Mn(CO)3Complexes: Synthesis, Structural and Theoretical Characterizations, and Resolution of the Planar Chirality |
| Authors of publication | Jacques, Béatrice; Eloi, Antoine; Chavarot-Kerlidou, Murielle; Rose-Munch, Françoise; Rose, Eric; Gérard, Hélène; Herson, Patrick |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 11 |
| Pages of publication | 2505 |
| a | 8.9297 ± 0.0008 Å |
| b | 10.794 ± 0.001 Å |
| c | 11.1264 ± 0.0013 Å |
| α | 72.273 ± 0.008° |
| β | 80.503 ± 0.011° |
| γ | 88.397 ± 0.008° |
| Cell volume | 1007.24 ± 0.18 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for all reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.0473 |
| Weighted residual factors for all reflections included in the refinement | 0.0506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3664 |
| 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. |
4071114.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071114.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071114.cif |
| 43052 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071112, 4071113, 4071114, 4071115 via cif-deposit CGI script. |
4071114.cif |
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