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Information card for entry 2235091
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| Coordinates | 2235091.cif |
|---|---|
| Structure factors | 2235091.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>R</i>)-2-[(Dimethylamino)methyl]-1,1'-bis(diphenylphosphinothioyl)ferrocene dichloromethane monosolvate |
|---|---|
| Formula | C38 H37 Cl2 Fe N P2 S2 |
| Calculated formula | C37 H35 Fe N P2 S2 |
| Title of publication | (<i>R</i>)-2-[(Dimethylamino)methyl]-1,1'-bis(diphenylphosphinothioyl)ferrocene dichloromethane monsolvate |
| Authors of publication | Philippe, Elisabeth; Manoury, Eric; Daran, Jean-Claude |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m799 - m800 |
| a | 8.9493 ± 0.0003 Å |
| b | 16.8206 ± 0.0007 Å |
| c | 23.7697 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3578.1 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192351 (current) | 2017-02-20 | cif/2/23/50/ (antanas@kurmis) Marking atoms 'CT1', 'CT2' and 'CT3' as dummy atoms in entry 2235091. |
2235091.cif 2235091.hkl |
| 181272 | 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 2/23/50. |
2235091.cif 2235091.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. |
2235091.cif 2235091.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235091.cif 2235091.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. | 2235091.cif 2235091.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235091.cif 2235091.hkl |
| 61739 | 2012-07-05 | cif/ Adding structures of 2235091 via cif-deposit CGI script. |
2235091.cif |
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Users of the data should acknowledge the original authors of the
structural data.