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Information card for entry 2018423
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| Coordinates | 2018423.cif |
|---|---|
| Structure factors | 2018423.hkl |
| Original IUCr paper | HTML |
| Common name | formylcyrhetrene |
|---|---|
| Chemical name | tricarbonyl(η^5^-formylcyclopentadienyl)rhenium(I) |
| Formula | C9 H5 O4 Re |
| Calculated formula | C9 H5 O4 Re |
| SMILES | [Re]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 | 8.0768 ± 0.0006 Å |
| b | 11.5037 ± 0.0008 Å |
| c | 12.3457 ± 0.0007 Å |
| α | 90° |
| β | 127.86 ± 0.003° |
| γ | 90° |
| Cell volume | 905.63 ± 0.11 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 | 0.0188 |
| Residual factor for significantly intense reflections | 0.017 |
| Weighted residual factors for significantly intense reflections | 0.0407 |
| Weighted residual factors for all reflections included in the refinement | 0.0417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180853 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018423.cif 2018423.hkl |
| 176760 | 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. |
2018423.cif 2018423.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018423.cif 2018423.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018423.cif 2018423.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018423.cif 2018423.hkl |
| 51250 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018422, 2018423 via cif-deposit CGI script. |
2018423.cif |
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Users of the data should acknowledge the original authors of the
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