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Information card for entry 4342120
Preview
| Coordinates | 4342120.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Bis-[2,6-di(indazol-2-yl)pyridine]iron(II) ditetrafluoroborate nitromethane solvate |
|---|---|
| Formula | C40 H32 B2 F8 Fe N12 O4 |
| Calculated formula | C40 H32 B2 F8 Fe N12 O4 |
| SMILES | [Fe]1234([n]5c(cccc5n5[n]2c2ccccc2c5)n2[n]1c1ccccc1c2)[n]1c(cccc1n1[n]4c2ccccc2c1)n1[n]3c2ccccc2c1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CN(=O)=O.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 | 14.0107 ± 0.0005 Å |
| b | 20.1972 ± 0.0006 Å |
| c | 14.1012 ± 0.0004 Å |
| α | 90° |
| β | 90.854 ± 0.003° |
| γ | 90° |
| Cell volume | 3989.9 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0946 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4342120.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. |
4342120.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. |
4342120.cif |
| 129812 | 2015-01-17 | cif/ Adding structures of 4342120, 4342121, 4342122, 4342123, 4342124, 4342125, 4342126 via cif-deposit CGI script. |
4342120.cif |
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Users of the data should acknowledge the original authors of the
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