Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7221954
Preview
| Coordinates | 7221954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H28 B F4 Fe2 N O |
|---|---|
| Calculated formula | C28 H28 B F4 Fe2 N O |
| SMILES | [Fe]12345678([cH]9[cH]6[cH]3[cH]1[c]29/C=C1\C[NH+](C/C(=C\[c]23[Fe]69%10%11%12%13%14([cH]2[cH]9[cH]%10[cH]36)[cH]2[cH]%12[cH]%11[cH]%14[cH]%132)C1=O)C)[cH]1[cH]8[cH]7[cH]4[cH]51.[B](F)(F)(F)[F-] |
| 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 | 15.228 ± 0.0008 Å |
| b | 14.2504 ± 0.0008 Å |
| c | 11.8362 ± 0.0006 Å |
| α | 90° |
| β | 110.265 ± 0.001° |
| γ | 90° |
| Cell volume | 2409.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
7221954.cif |
| 171027 | 2015-12-09 | cif/ Updating files of 7221953, 7221954, 7221955, 7221956, 7221957 Original log message: Adding full bibliography for 7221953--7221957.cif. |
7221954.cif |
| 153862 | 2015-09-01 | cif/ Adding structures of 7221953, 7221954, 7221955, 7221956, 7221957 via cif-deposit CGI script. |
7221954.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.