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Information card for entry 7036963
Preview
| Coordinates | 7036963.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H47 Fe N7 O5 |
|---|---|
| Calculated formula | C58 H47 Fe N7 O5 |
| SMILES | [Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(OC)cc1)cc2)c1ccc(OC)cc1)cc3)c1ccc(OC)cc1)cc6)c1ccc(OC)cc1)([N](=O)c1ccccc1)[n]1cn(cc1)C |
| 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 | 9.8358 ± 0.0013 Å |
| b | 11.9775 ± 0.0016 Å |
| c | 23.149 ± 0.003 Å |
| α | 81.837 ± 0.002° |
| β | 79.205 ± 0.002° |
| γ | 74.975 ± 0.002° |
| Cell volume | 2574.7 ± 0.6 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 | 0.0665 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
7036963.cif |
| 171127 | 2015-12-09 | cif/ Updating files of 7036961, 7036962, 7036963 Original log message: Adding full bibliography for 7036961--7036963.cif. |
7036963.cif |
| 169855 | 2015-10-29 | cif/ Adding structures of 7036961, 7036962, 7036963 via cif-deposit CGI script. |
7036963.cif |
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