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Information card for entry 2229966
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| Coordinates | 2229966.cif |
|---|---|
| Structure factors | 2229966.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dicarbonyl(η^5^-cyclopentadienyl)[2-(phenylsulfanyl)ethyl]iron(II) |
|---|---|
| Formula | C15 H14 Fe O2 S |
| Calculated formula | C15 H14 Fe O2 S |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]2345(C#[O])(C#[O])CCSc1ccccc1 |
| Title of publication | Dicarbonyl(η^5^-cyclopentadienyl)[2-(phenylsulfanyl)ethyl]iron(II) |
| Authors of publication | Mkhize, Dennis S.; Nyamori, Vincent O.; Bala, Muhammad D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m644 |
| a | 10.3992 ± 0.0005 Å |
| b | 7.6402 ± 0.0004 Å |
| c | 35.4173 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2814 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0862 |
| Residual factor for significantly intense reflections | 0.0747 |
| Weighted residual factors for significantly intense reflections | 0.1493 |
| Weighted residual factors for all reflections included in the refinement | 0.1531 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.262 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181220 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229966.cif 2229966.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229966.cif 2229966.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229966.cif 2229966.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. | 2229966.cif 2229966.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229966.cif 2229966.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229966.cif 2229966.hkl |
| 20022 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229966 via cif-deposit CGI script. |
2229966.cif |
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Users of the data should acknowledge the original authors of the
structural data.