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Information card for entry 4342833
Preview
| Coordinates | 4342833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 Cl N6 O |
|---|---|
| Calculated formula | C18 H15 Cl N6 O |
| SMILES | n1cc(ncc1)c1nc(cc(c1)c1cc[nH+]cc1)c1nccnc1.[Cl-].O |
| Title of publication | Spin Crossover, Reversible Redox, and Supramolecular Interactions in 3d Complexes of 4-(4-Pyridyl)-2,5-dipyrazyl-pyridine. |
| Authors of publication | Miller, Reece G.; Brooker, Sally |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 11 |
| Pages of publication | 5398 - 5409 |
| a | 5.0852 ± 0.0002 Å |
| b | 8.7458 ± 0.0002 Å |
| c | 19.6004 ± 0.0005 Å |
| α | 91.816 ± 0.002° |
| β | 91.053 ± 0.002° |
| γ | 106.868 ± 0.003° |
| Cell volume | 833.44 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0546 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1249 |
| Weighted residual factors for all reflections included in the refinement | 0.1272 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4342833.cif |
| 138141 | 2015-06-05 | cif/ Updating files of 4342833, 4342834, 4342835, 4342836, 4342837, 4342838, 4342839, 4342840, 4342841, 4342842 Original log message: Adding full bibliography for 4342833--4342842.cif. |
4342833.cif |
| 136522 | 2015-05-15 | cif/ Adding structures of 4342833, 4342834, 4342835, 4342836, 4342837, 4342838, 4342839, 4342840, 4342841, 4342842 via cif-deposit CGI script. |
4342833.cif |
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Users of the data should acknowledge the original authors of the
structural data.