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Information card for entry 2019513
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| Coordinates | 2019513.cif |
|---|---|
| Structure factors | 2019513.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(diphenylphosphinothioyl)-2-{[(diphenylphosphinothioyl)sulfanyl]methyl}ferrocene |
|---|---|
| Formula | C35 H30 Fe P2 S3 |
| Calculated formula | C35 H30 Fe P2 S3 |
| SMILES | [Fe]12345678([c]9(P(=S)(c%10ccccc%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)CSP(=S)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | A new <i>P</i>,<i>S</i>-coordinating ferrocenyl ligand: synthesis of a precursor and its coordination compounds with Pd^II^ and Pt^II^ |
| Authors of publication | Mouas Toma, Nardjes; Daran, Jean-Claude; Merazig, Hocine; Manoury, Eric |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | 460 - 464 |
| a | 10.7284 ± 0.0004 Å |
| b | 23.9422 ± 0.0011 Å |
| c | 12.0949 ± 0.0006 Å |
| α | 90° |
| β | 97.311 ± 0.004° |
| γ | 90° |
| Cell volume | 3081.5 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019513.cif 2019513.hkl |
| 180863 | 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 2/01/95. |
2019513.cif 2019513.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. |
2019513.cif 2019513.hkl |
| 115942 | 2014-06-06 | cif/ Updating files of 2019513, 2019514, 2019515 Original log message: Adding full bibliography for 2019513--2019515.cif. |
2019513.cif 2019513.hkl |
| 111642 | 2014-04-25 | cif/ hkl/ Adding structures of 2019513, 2019514, 2019515 via cif-deposit CGI script. |
2019513.cif 2019513.hkl |
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