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Information card for entry 4123605
Preview
| Coordinates | 4123605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C83 H39 B Cu F28 Fe N7 O |
|---|---|
| Calculated formula | C83 H39 B Cu F28 Fe N7 O |
| Title of publication | Nitrogen Oxide Atom-Transfer Redox Chemistry; Mechanism of NO(g) to Nitrite Conversion Utilizing μ-oxo Heme-Fe(III)-O-Cu(II)(L) Constructs. |
| Authors of publication | Hematian, Shabnam; Kenkel, Isabell; Shubina, Tatyana E.; Dürr, Maximilian; Liu, Jeffrey J.; Siegler, Maxime A.; Ivanovic-Burmazovic, Ivana; Karlin, Kenneth D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 20 |
| Pages of publication | 6602 - 6615 |
| a | 9.7091 ± 0.0002 Å |
| b | 19.3628 ± 0.0003 Å |
| c | 21.9984 ± 0.0004 Å |
| α | 71.8792 ± 0.0017° |
| β | 82.6473 ± 0.0017° |
| γ | 83.537 ± 0.0017° |
| Cell volume | 3886.53 ± 0.13 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123605.cif |
| 138214 | 2015-06-05 | cif/ Updating files of 4123603, 4123604, 4123605 Original log message: Adding full bibliography for 4123603--4123605.cif. |
4123605.cif |
| 136531 | 2015-05-15 | cif/ Adding structures of 4123605 via cif-deposit CGI script. |
4123605.cif |
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Users of the data should acknowledge the original authors of the
structural data.