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Information card for entry 7012976
Preview
| Coordinates | 7012976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H84 Fe2 O14 P4 S4 |
|---|---|
| Calculated formula | C40 H84 Fe2 O14 P4 S4 |
| SMILES | C(#[O])[Fe]1([P](OC(C)C)(OC(C)C)OC(C)C)([P](OC(C)C)(OC(C)C)OC(C)C)SC2S[Fe](C#[O])([P](OC(C)C)(OC(C)C)OC(C)C)([P](OC(C)C)(OC(C)C)OC(C)C)SC=2S1 |
| Title of publication | The dimerisation of carbon disulfide on Fe centres. Some new tetrathiolene complexes of iron |
| Authors of publication | Cromhout, Natalie L.; Manning, Anthony R.; McAdam, C. John; Palmer, Anthony J.; Rieger, Anne L.; Rieger, Philip H.; Robinson, Brian H.; Simpson, Jim |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 11 |
| Pages of publication | 2224 |
| a | 11.168 ± 0.004 Å |
| b | 11.255 ± 0.004 Å |
| c | 12.083 ± 0.004 Å |
| α | 78.93 ± 0.02° |
| β | 82.73 ± 0.02° |
| γ | 86.46 ± 0.02° |
| Cell volume | 1477.4 ± 0.9 Å3 |
| Cell temperature | 146 ± 2 K |
| Ambient diffraction temperature | 146 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0971 |
| Residual factor for significantly intense reflections | 0.0781 |
| Weighted residual factors for significantly intense reflections | 0.1863 |
| Weighted residual factors for all reflections included in the refinement | 0.1992 |
| 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 | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7012976.cif |
| 179833 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/29. |
7012976.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012976.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012976.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012976.cif |
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