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Information card for entry 7128460
Preview
| Coordinates | 7128460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C92 H64 Fe3 |
|---|---|
| Calculated formula | C92 H64 Fe3 |
| SMILES | [Fe]123456789[cH]%10[c]4([cH]3[cH]2[cH]1%10)c1cc2ccc3cc(cc4ccc(c1)c2c34)[c]12[cH]3[Fe]4%10%11%12%13%141([cH]1[cH]4[cH]%10[cH]%11[c]%121c1cc4ccc%10cc(cc%11ccc(c1)c4c%10%11)[c]14[cH]%10[Fe]%11%12%15%16%17%181([cH]1[cH]%11[cH]%12[cH]%15[c]%161c1cc%11ccc%12cc(cc%15ccc(c1)c%11c%12%15)[c]19[cH]8[cH]7[cH]6[cH]51)[cH]%10[cH]%17[cH]4%18)[cH]2[cH]%13[cH]3%14.c1ccccc1C.c1ccccc1C |
| Title of publication | Fusing pyrene and ferrocene into a chiral, redox-active triangle. |
| Authors of publication | Metzelaars, Marvin; Sanz, Sergio; Rawson, Jeff; Hartmann, Rudolf; Schneider, Claus M.; Kögerler, Paul |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 54 |
| Pages of publication | 6660 - 6663 |
| a | 11.6754 ± 0.0003 Å |
| b | 16.8491 ± 0.0003 Å |
| c | 16.8713 ± 0.0003 Å |
| α | 84.071 ± 0.002° |
| β | 71.467 ± 0.002° |
| γ | 83.634 ± 0.002° |
| Cell volume | 3119.23 ± 0.12 Å3 |
| Cell temperature | 99.5 ± 1 K |
| Ambient diffraction temperature | 99.5 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268593 (current) | 2021-09-06 | cif/ Updating files of 7128459, 7128460, 7128461, 7128462 Original log message: Adding full bibliography for 7128459--7128462.cif. |
7128460.cif |
| 266237 | 2021-06-08 | cif/ Adding structures of 7128459, 7128460, 7128461, 7128462 via cif-deposit CGI script. |
7128460.cif |
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Users of the data should acknowledge the original authors of the
structural data.