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Information card for entry 7112088
Preview
| Coordinates | 7112088.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H58 B4 Br2 F4 Fe2 N12 O12 |
|---|---|
| Calculated formula | C78 H58 B4 Br2 F4 Fe2 N12 O12 |
| SMILES | BrC1C(C2C(=[N]3O[B]4(F)O[N]5=C(C(=[N]6O[B]7(F)O[N]=2[Fe]2356[N](=C(C(=[N]2O7)c2ccccc2)c2ccccc2)O4)c2ccccc2)c2ccccc2)Br)=[N]2O[B]3(F)O[N]4=C(C(c5ccccc5)=[N]5O[B]6(F)O[N]=1[Fe]1245[N](=C(C(=[N]1O3)c1ccccc1)c1ccccc1)O6)c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Copper-promoted reductive homocoupling of quasi-aromatic iron(II) clathrochelates: boosting the inhibitory activity in a transcription assay |
| Authors of publication | O. A. Varzatskii; V. V. Novikov; S. V. Shulga; A. S. Belov; A. V. Vologzhanina; V. V. Negrutska; I. Y. Dubey; Yu. N. Bubnov; Ya. Z. Voloshin |
| Journal of publication | Chem. Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 3166 |
| a | 28.3891 ± 0.0012 Å |
| b | 28.3891 ± 0.0012 Å |
| c | 18.8932 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 15226.8 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.115 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112088.cif |
| 180234 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20. |
7112088.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7112088.cif |
| 104630 | 2014-03-11 | cif/ Adding structures of 7112087, 7112088, 7112089 via cif-deposit CGI script. |
7112088.cif |
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Users of the data should acknowledge the original authors of the
structural data.