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Information card for entry 4344567
Preview
| Coordinates | 4344567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H48 F6 Fe N8 O6 S2 |
|---|---|
| Calculated formula | C38 H48 F6 Fe N8 O6 S2 |
| SMILES | [Fe]12345[n]6c(C[N]72CC[N]3(Cc2nc(ccc2)C)CC[N]4(Cc2[n]1c(ccc2)C)CC[N]5(Cc1nc(ccc1)C)CC7)cccc6C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Six-coordinate Iron(II) and Cobalt(II) paraSHIFT Agents for Measuring Temperature by Magnetic Resonance Spectroscopy. |
| Authors of publication | Tsitovich, Pavel B.; Cox, Jordan M.; Benedict, Jason B.; Morrow, Janet R. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 2 |
| Pages of publication | 700 - 716 |
| a | 9.462 ± 0.003 Å |
| b | 15.031 ± 0.004 Å |
| c | 16.177 ± 0.004 Å |
| α | 106.157 ± 0.006° |
| β | 102.73 ± 0.007° |
| γ | 91.141 ± 0.007° |
| Cell volume | 2147.4 ± 1 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 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 | 0.1534 |
| Residual factor for significantly intense reflections | 0.1035 |
| Weighted residual factors for significantly intense reflections | 0.2699 |
| Weighted residual factors for all reflections included in the refinement | 0.2903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation probe | x-ray |
| 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. |
4344567.cif |
| 175500 | 2016-02-04 | cif/ Adding structures of 4344567 via cif-deposit CGI script. |
4344567.cif |
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Users of the data should acknowledge the original authors of the
structural data.