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Information card for entry 7062127
Preview
| Coordinates | 7062127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H36 B2 F8 Fe N14 O |
|---|---|
| Calculated formula | C50 H36 B2 F8 Fe N14 O |
| SMILES | [Fe]1234([n]5c([nH]c6ccccc56)c5[n]1c(cc(/N=N/c1ccccc1)c5)c1[n]2c2c([nH]1)cccc2)[n]1c([nH]c2ccccc12)c1[n]3c(cc(/N=N/c2ccccc2)c1)c1[n]4c2c([nH]1)cccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O |
| Title of publication | Pyridyl-benzimidazole derivatives decorated with phenylazo substituents and their low-spin iron(ii) complexes: a study of the synthesis, structure and photoisomerization |
| Authors of publication | Orvoš, Jakub; Fischer, Róbert; Brachňaková, Barbora; Pavlik, Ján; Moncoľ, Ján; Šagátová, Alexandra; Fronc, Marek; Kožíšek, Jozef; Routaboul, Lucie; Bousseksou, Azzedine; Šalitroš, Ivan |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2023 |
| Journal volume | 47 |
| Journal issue | 3 |
| Pages of publication | 1488 - 1497 |
| a | 12.1509 ± 0.0009 Å |
| b | 12.4816 ± 0.0006 Å |
| c | 16.36 ± 0.0008 Å |
| α | 95.525 ± 0.004° |
| β | 100.998 ± 0.005° |
| γ | 106.255 ± 0.005° |
| Cell volume | 2308.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.185 |
| Residual factor for significantly intense reflections | 0.1486 |
| Weighted residual factors for significantly intense reflections | 0.3858 |
| Weighted residual factors for all reflections included in the refinement | 0.4314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281543 (current) | 2023-03-04 | cif/ Updating files of 7062127, 7062128, 7062129, 7062130, 7062131, 7062132, 7062133 Original log message: Adding full bibliography for 7062127--7062133.cif. |
7062127.cif |
| 279715 | 2022-12-06 | cif/ Adding structures of 7062127, 7062128, 7062129, 7062130, 7062131, 7062132, 7062133 via cif-deposit CGI script. |
7062127.cif |
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