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Information card for entry 7032832
Preview
| Coordinates | 7032832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H24 Cl2 Fe N5 O3 S |
|---|---|
| Calculated formula | C34 H24 Cl2 Fe N5 O3 S |
| SMILES | [Fe]1234(Oc5c(C=[N]2c2cccc6ccc[n]1c26)cc(Cl)cc5)Oc1c(C=[N]4c2cccc4ccc[n]3c24)cc(Cl)cc1.[S-]C#N.CO |
| Title of publication | Stepped spin crossover in Fe(iii) halogen substituted quinolylsalicylaldimine complexes. |
| Authors of publication | Phonsri, Wasinee; Harding, David J.; Harding, Phimphaka; Murray, Keith S.; Moubaraki, Boujemaa; Gass, Ian A.; Cashion, John D.; Jameson, Guy N. L.; Adams, Harry |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 46 |
| Pages of publication | 17509 - 17518 |
| a | 10.0244 ± 0.0012 Å |
| b | 12.1032 ± 0.0014 Å |
| c | 13.0961 ± 0.0016 Å |
| α | 105.652 ± 0.007° |
| β | 97.91 ± 0.008° |
| γ | 98.813 ± 0.007° |
| Cell volume | 1485 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1829 |
| Residual factor for significantly intense reflections | 0.0818 |
| Weighted residual factors for significantly intense reflections | 0.1755 |
| Weighted residual factors for all reflections included in the refinement | 0.2156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7032832.cif |
| 180034 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/28. |
7032832.cif |
| 126393 | 2014-11-06 | cif/ Updating files of 7032829, 7032830, 7032831, 7032832, 7032833, 7032834, 7032835 Original log message: Adding full bibliography for 7032829--7032835.cif. |
7032832.cif |
| 125530 | 2014-10-18 | cif/ Adding structures of 7032829, 7032830, 7032831, 7032832, 7032833, 7032834, 7032835 via cif-deposit CGI script. |
7032832.cif |
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