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Information card for entry 2018422
Preview
| Coordinates | 2018422.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | formylcymantrene |
|---|---|
| Chemical name | tricarbonyl(η^5^-formylcyclopentadienyl)manganese(I) |
| Formula | C9 H5 Mn O4 |
| Calculated formula | C9 H5 Mn O4 |
| SMILES | [Mn]1234([c]5([cH]1[cH]2[cH]3[cH]45)C=O)(C#[O])(C#[O])C#[O] |
| Title of publication | Tricarbonyl(η^5^-formylcyclopentadienyl)manganese(I) and tricarbonyl(η^5^-formylcyclopentadienyl)rhenium(I) containing short π(CO)···π(CO) and π(CO)···π interactions |
| Authors of publication | Romanov, Alexander S.; Angles, Gary F.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | m69 - m72 |
| a | 7.9011 ± 0.001 Å |
| b | 11.4482 ± 0.0015 Å |
| c | 12.4541 ± 0.0012 Å |
| α | 90° |
| β | 129.22 ± 0.006° |
| γ | 90° |
| Cell volume | 872.74 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0206 |
| Residual factor for significantly intense reflections | 0.0195 |
| Weighted residual factors for significantly intense reflections | 0.0528 |
| Weighted residual factors for all reflections included in the refinement | 0.0534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018422.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018422.cif |
| 51250 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018422, 2018423 via cif-deposit CGI script. |
2018422.cif |
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Users of the data should acknowledge the original authors of the
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