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Information card for entry 2240964
Preview
| Coordinates | 2240964.cif |
|---|---|
| Structure factors | 2240964.hkl |
| Original IUCr paper | HTML |
| Chemical name | (±)-1-({[4-(Allyloxy)phenyl]sulfanyl}methyl)-2-(diphenylthiophosphoryl)ferrocene |
|---|---|
| Formula | C32 H29 Fe O P S2 |
| Calculated formula | C32 H29 Fe O P S2 |
| SMILES | [Fe]12345678([c]9(P(=S)(c%10ccccc%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)CSc1ccc(OCC=C)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Crystal structure of (±)-1-({[4-(allyloxy)phenyl]sulfanyl}methyl)-2-(diphenylthiophosphoryl)ferrocene |
| Authors of publication | Michelot, Audric; Sarda, Stéphanie; Daran, Jean-Claude; Deydier, Eric; Manoury, Eric |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 972 - 975 |
| a | 7.8161 ± 0.0003 Å |
| b | 8.3179 ± 0.0003 Å |
| c | 21.6998 ± 0.0006 Å |
| α | 97.773 ± 0.003° |
| β | 99.672 ± 0.003° |
| γ | 95.329 ± 0.003° |
| Cell volume | 1368.26 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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 |
2240964.cif 2240964.hkl |
| 153021 | 2015-08-07 | cif/ hkl/ Adding structures of 2240964 via cif-deposit CGI script. |
2240964.cif 2240964.hkl |
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Users of the data should acknowledge the original authors of the
structural data.