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Information card for entry 4070820
Preview
| Coordinates | 4070820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H23 Mn O5 |
|---|---|
| Calculated formula | C29 H23 Mn O5 |
| SMILES | [Mn]1234([cH]5[c]1([c]2([cH]3[cH]4[cH]5c1ccccc1)C(O)(c1ccccc1)c1ccccc1)OC)(C#[O])(C#[O])C#[O] |
| Title of publication | A Combined Experimental−Theoretical Study on the Lithiation/Electrophilic Quench Sequence of (η5-Cyclohexadienyl)Mn(CO)3Complexes |
| Authors of publication | Jacques, Béatrice; Chanaewa, Alina; Chavarot-Kerlidou, Murielle; Rose-Munch, Françoise; Rose, Eric; Gérard, Hélène |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 4 |
| Pages of publication | 626 |
| a | 12.864 ± 0.003 Å |
| b | 11.6069 ± 0.0018 Å |
| c | 17.1408 ± 0.0008 Å |
| α | 90° |
| β | 98.163 ± 0.007° |
| γ | 90° |
| Cell volume | 2533.4 ± 0.7 Å3 |
| Cell temperature | 250 K |
| Ambient diffraction temperature | 250 K |
| Number of distinct elements | 4 |
| 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 | 0.116 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for all reflections | 0.0967 |
| Weighted residual factors for significantly intense reflections | 0.0307 |
| Weighted residual factors for all reflections included in the refinement | 0.0307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1243 |
| 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. |
4070820.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070820.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070820.cif |
| 42725 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070820 via cif-deposit CGI script. |
4070820.cif |
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Users of the data should acknowledge the original authors of the
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