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Information card for entry 1574354
Preview
| Coordinates | 1574354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H28 Fe O4 |
|---|---|
| Calculated formula | C29 H28 Fe O4 |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=C(c1ccc(O)cc1)c1ccc(O)cc1)CCC(=O)OCC)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | Ethyl 4-Ene-4-ferrocenyl-5,5-bis-(4-hydroxyphenyl)-pentanoate |
| Authors of publication | Forté, Jérémy; Pigeon, Pascal |
| Journal of publication | Molbank |
| Year of publication | 2025 |
| Journal volume | 2025 |
| Journal issue | 1 |
| Pages of publication | M1980 |
| a | 9.5599 ± 0.0003 Å |
| b | 11.2459 ± 0.0004 Å |
| c | 13.3652 ± 0.0004 Å |
| α | 67.299 ± 0.002° |
| β | 87.272 ± 0.002° |
| γ | 70.734 ± 0.002° |
| Cell volume | 1246.08 ± 0.07 Å3 |
| Cell temperature | 199.99 K |
| Ambient diffraction temperature | 199.99 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0569 |
| Weighted residual factors for all reflections included in the refinement | 0.0591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0097 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299164 (current) | 2025-04-05 | cif/ Adding structures of 1574354 via cif-deposit CGI script. |
1574354.cif |
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Users of the data should acknowledge the original authors of the
structural data.