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Information card for entry 4342125
Preview
| Coordinates | 4342125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Bis[2-(indazol-1-yl)-6-(pyrazol-1-y1l)pyridine]iron(II) ditetrafluoroborate nitromethane solvate |
|---|---|
| Formula | C31 H25 B2 F8 Fe N11 O2 |
| Calculated formula | C31 H25 B2 F8 Fe N11 O2 |
| SMILES | [Fe]1234([n]5c(cccc5n5[n]2cc2ccccc52)n2[n]1ccc2)[n]1c(cccc1n1[n]4cc2ccccc12)n1[n]3ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CN(=O)=O |
| Title of publication | Iron(II) Complexes of Tridentate Indazolylpyridine Ligands: Enhanced Spin-Crossover Hysteresis and Ligand-Based Fluorescence. |
| Authors of publication | Santoro, Amedeo; Kershaw Cook, Laurence J.; Kulmaczewski, Rafal; Barrett, Simon A.; Cespedes, Oscar; Halcrow, Malcolm A. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 2 |
| Pages of publication | 682 - 693 |
| a | 15.024 ± 0.0002 Å |
| b | 12.6714 ± 0.0002 Å |
| c | 17.1017 ± 0.0003 Å |
| α | 90° |
| β | 91.552 ± 0.001° |
| γ | 90° |
| Cell volume | 3254.54 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0671 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.1438 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4342125.cif |
| 179524 | 2016-03-24 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/21. |
4342125.cif |
| 130515 | 2015-02-04 | cif/ Updating files of 4342113, 4342114, 4342115, 4342116, 4342117, 4342118, 4342119, 4342120, 4342121, 4342122, 4342123, 4342124, 4342125, 4342126 Original log message: Adding full bibliography for 4342113--4342126.cif. |
4342125.cif |
| 129812 | 2015-01-17 | cif/ Adding structures of 4342120, 4342121, 4342122, 4342123, 4342124, 4342125, 4342126 via cif-deposit CGI script. |
4342125.cif |
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Users of the data should acknowledge the original authors of the
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