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Information card for entry 2022336
Preview
| Coordinates | 2022336.cif |
|---|---|
| Structure factors | 2022336.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[(2<i>S</i>~p~)-2-ethenylferrocen-1-yl]phenylphosphane sulfide |
|---|---|
| Formula | C30 H27 Fe2 P S |
| Calculated formula | C30 H27 Fe2 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=C)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%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 | 8.4709 ± 0.0007 Å |
| b | 14.1401 ± 0.0011 Å |
| c | 21.031 ± 0.0017 Å |
| α | 90° |
| β | 91.88 ± 0.003° |
| γ | 90° |
| Cell volume | 2517.7 ± 0.4 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
2022336.cif 2022336.hkl |
| 262254 | 2021-02-26 | cif/ hkl/ Adding structures of 2022331, 2022332, 2022333, 2022334, 2022335, 2022336 via cif-deposit CGI script. |
2022336.cif 2022336.hkl |
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Users of the data should acknowledge the original authors of the
structural data.