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Information card for entry 2240901
Preview
| Coordinates | 2240901.cif |
|---|---|
| Structure factors | 2240901.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-Bis(diphenylthiophosphoryl)ferrocene |
|---|---|
| Formula | C34 H28 Fe P2 S2 |
| Calculated formula | C34 H28 Fe P2 S2 |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)P(=S)(c1ccccc1)c1ccccc1)[c]1(P(=S)(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | A new monoclinic polymorph of 1,1'-bis(diphenylthiophosphoryl)ferrocene |
| Authors of publication | Tan, Yee Seng; Yeo, Chien Ing; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 886 - 889 |
| a | 8.7451 ± 0.0003 Å |
| b | 21.2453 ± 0.0006 Å |
| c | 15.4537 ± 0.0005 Å |
| α | 90° |
| β | 95.631 ± 0.003° |
| γ | 90° |
| Cell volume | 2857.32 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0354 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0678 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240901.cif 2240901.hkl |
| 139979 | 2015-07-04 | cif/ hkl/ Adding structures of 2240901 via cif-deposit CGI script. |
2240901.cif 2240901.hkl |
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Users of the data should acknowledge the original authors of the
structural data.