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Information card for entry 7036961
Preview
| Coordinates | 7036961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H53 Fe N6 O2 |
|---|---|
| Calculated formula | C40 H53 Fe N6 O2 |
| Title of publication | Six-coordinate ferric porphyrins containing bidentate N-t-butyl-N-nitrosohydroxylaminato ligands: structure, magnetism, IR spectroelectrochemisty, and reactivity. |
| Authors of publication | Xu, Nan; Christian, Jonathan H.; Dalal, Naresh S.; Abucayon, Erwin G.; Lingafelt, Colin; Powell, Douglas R.; Richter-Addo, George B |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 46 |
| Pages of publication | 20121 - 20130 |
| a | 18.019 ± 0.005 Å |
| b | 13.583 ± 0.004 Å |
| c | 17.34 ± 0.004 Å |
| α | 90° |
| β | 118.552 ± 0.007° |
| γ | 90° |
| Cell volume | 3727.9 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1297 |
| Residual factor for significantly intense reflections | 0.0808 |
| Weighted residual factors for significantly intense reflections | 0.2058 |
| Weighted residual factors for all reflections included in the refinement | 0.2382 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7036961.cif |
| 171127 | 2015-12-09 | cif/ Updating files of 7036961, 7036962, 7036963 Original log message: Adding full bibliography for 7036961--7036963.cif. |
7036961.cif |
| 169855 | 2015-10-29 | cif/ Adding structures of 7036961, 7036962, 7036963 via cif-deposit CGI script. |
7036961.cif |
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Users of the data should acknowledge the original authors of the
structural data.