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Information card for entry 4134566
Preview
| Coordinates | 4134566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H70 B3 F12 Fe2 N15 O6 |
|---|---|
| Calculated formula | C52 H70 B3 F12 Fe2 N15 O6 |
| Title of publication | Functional Models for the Mono- and Di-nitrosyl Intermediates of FNORs: Semireduction versus Superreduction of NO. |
| Authors of publication | Jana, Manish; White, Corey J.; Pal, Nabhendu; Demeshko, Serhiy; Kupper, Claudia; Meyer, Franc; Lehnert, Nicolai; Majumdar, Amit |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 13.094 ± 0.0019 Å |
| b | 13.229 ± 0.002 Å |
| c | 21.32 ± 0.003 Å |
| α | 79.228 ± 0.004° |
| β | 80.542 ± 0.004° |
| γ | 66.249 ± 0.004° |
| Cell volume | 3304.4 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.2176 |
| Residual factor for significantly intense reflections | 0.0967 |
| Weighted residual factors for significantly intense reflections | 0.2368 |
| Weighted residual factors for all reflections included in the refinement | 0.3057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4134566.cif |
| 249791 | 2020-03-28 | cif/ Adding structures of 4134566, 4134567, 4134568, 4134569 via cif-deposit CGI script. |
4134566.cif |
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Users of the data should acknowledge the original authors of the
structural data.