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Information card for entry 2022335
Preview
| Coordinates | 2022335.cif |
|---|---|
| Structure factors | 2022335.hkl |
| Original IUCr paper | HTML |
| Common name | mono-N-benzylmonovinylphosphinesulfide |
|---|---|
| Chemical name | {(2<i>S</i>~p~)-2-[(1<i>R</i>)-1-Benzylamino)ethyl]ferrocen-1-yl}[(2<i>S</i>~p~)-2-ethenylferrocen-1-yl]phenyl-(<i>S</i>)-phosphane sulfide |
| Formula | C37 H36 Fe2 N P S |
| Calculated formula | C37 H36 Fe2 N P S |
| SMILES | [Fe]12345678([c]9([P@@](=S)([c]%10%11[Fe]%12%13%14%15%16%17%18([c]%10([cH]%12[cH]%13[cH]%11%14)[C@H](NCc%10ccccc%10)C)[cH]%10[cH]%18[cH]%17[cH]%16[cH]%15%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)C=C)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | Synthesis and characterization of enantiopure planar‒chiral phosphorus-linked diferrocenes |
| Authors of publication | Honegger, Philipp; Roller, Alexander; Widhalm, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 3 |
| Pages of publication | 152 - 160 |
| a | 12.3578 ± 0.0009 Å |
| b | 14.4342 ± 0.001 Å |
| c | 17.4796 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3117.9 ± 0.4 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 6 |
| 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 | 0.0614 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263877 (current) | 2021-04-06 | cif/ Updating files of 2022331, 2022332, 2022333, 2022334, 2022335, 2022336 Original log message: Adding full bibliography for 2022331--2022336.cif. |
2022335.cif 2022335.hkl |
| 262254 | 2021-02-26 | cif/ hkl/ Adding structures of 2022331, 2022332, 2022333, 2022334, 2022335, 2022336 via cif-deposit CGI script. |
2022335.cif 2022335.hkl |
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Users of the data should acknowledge the original authors of the
structural data.