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Information card for entry 7062131
Preview
| Coordinates | 7062131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H36 B2 F8 Fe N10 O4 |
|---|---|
| Calculated formula | C38 H36 B2 F8 Fe N10 O4 |
| SMILES | [Fe]1234([n]5c(N=[N]3c3ccccc3)cccc5c3n2c2ccccc2n3)[N](=Nc2[n]4c(c3n1c1c(n3)cccc1)ccc2)c1ccccc1.[B](F)(F)(F)[F-].O.O.[B](F)(F)(F)[F-].OCC.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 | 12.3214 ± 0.0006 Å |
| b | 15.2951 ± 0.0008 Å |
| c | 21.4537 ± 0.0011 Å |
| α | 90° |
| β | 96.579 ± 0.002° |
| γ | 90° |
| Cell volume | 4016.5 ± 0.4 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1348 |
| Weighted residual factors for all reflections included in the refinement | 0.1431 |
| 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 |
|---|---|---|---|
| 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. |
7062131.cif |
| 279715 | 2022-12-06 | cif/ Adding structures of 7062127, 7062128, 7062129, 7062130, 7062131, 7062132, 7062133 via cif-deposit CGI script. |
7062131.cif |
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Users of the data should acknowledge the original authors of the
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