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Information card for entry 2232439
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| Coordinates | 2232439.cif |
|---|---|
| Structure factors | 2232439.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>RS</i>)-Tricarbonyl(η^4^-1,3-diacetoxy-5,5-dimethylcyclohexa-1,3- diene)iron(0) |
|---|---|
| Formula | C15 H16 Fe O7 |
| Calculated formula | C15 H16 Fe O7 |
| SMILES | [Fe]123([C]4(OC(=O)C)=[CH]1[C]2(OC(=O)C)=[CH]3C(C4)(C)C)(C#[O])(C#[O])C#[O] |
| Title of publication | (<i>RS</i>)-Tricarbonyl(η^4^-1,3-diacetoxy-5,5-dimethylcyclohexa-1,3-diene)iron(0) |
| Authors of publication | Romanski, Steffen; Neudörfl, Jörg-M.; Schmalz, Hans-Günther |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1530 |
| a | 10.9977 ± 0.0006 Å |
| b | 11.9586 ± 0.0005 Å |
| c | 13.0364 ± 0.0005 Å |
| α | 90° |
| β | 108.739 ± 0.003° |
| γ | 90° |
| Cell volume | 1623.63 ± 0.13 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 | 0.0446 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181246 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/24. |
2232439.cif 2232439.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232439.cif 2232439.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232439.cif 2232439.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. | 2232439.cif 2232439.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232439.cif 2232439.hkl |
| 31098 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232439 via cif-deposit CGI script. |
2232439.cif |
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Users of the data should acknowledge the original authors of the
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