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Information card for entry 7221956
Preview
| Coordinates | 7221956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H29 Fe2 N O |
|---|---|
| Calculated formula | C29 H29 Fe2 N O |
| SMILES | [Fe]12345678([cH]9[cH]2[c]1(/C=C/1CN(C/C(=C\[c]2%10[cH]%11[Fe]%12%13%14%15%16%172([cH]%11[cH]%13[cH]%10%12)[cH]2[cH]%15[cH]%16[cH]%14[cH]%172)C1=O)CC)[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]8[cH]71 |
| Title of publication | Structures of the conformational isomers and polymorph modifications of N-substituted 2,6-(E,E)-bis(ferrocenylidene)piperid-4-ones: photo- and electrochemically induced E/Z isomerization |
| Authors of publication | Romanov, Alexander S.; Shapovalov, Alexey V.; Angles, Gary F.; Timofeeva, Tatiana V.; Corsini, Maddalena; Fusi, Stefania; Fabrizi de Biani, Fabrizia |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 39 |
| Pages of publication | 7564 |
| a | 6.012 ± 0.003 Å |
| b | 12.956 ± 0.006 Å |
| c | 14.4 ± 0.007 Å |
| α | 90° |
| β | 94.957 ± 0.008° |
| γ | 90° |
| Cell volume | 1117.4 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0869 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7221956.cif |
| 171027 | 2015-12-09 | cif/ Updating files of 7221953, 7221954, 7221955, 7221956, 7221957 Original log message: Adding full bibliography for 7221953--7221957.cif. |
7221956.cif |
| 153862 | 2015-09-01 | cif/ Adding structures of 7221953, 7221954, 7221955, 7221956, 7221957 via cif-deposit CGI script. |
7221956.cif |
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Users of the data should acknowledge the original authors of the
structural data.