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Information card for entry 4125387
Preview
| Coordinates | 4125387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 Cl4 Cu F6 N2 O |
|---|---|
| Calculated formula | C21 H16 Cl4 Cu F6 N2 O |
| Title of publication | Copper(II) Activation of Nitrite: Nitrosation of Nucleophiles and Generation of NO by Thiols. |
| Authors of publication | Kundu, Subrata; Kim, William Y.; Bertke, Jeffery A.; Warren, Timothy H. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 3 |
| Pages of publication | 1045 - 1048 |
| a | 7.2563 ± 0.0007 Å |
| b | 19.6314 ± 0.0019 Å |
| c | 8.5775 ± 0.0008 Å |
| α | 90° |
| β | 90.146 ± 0.003° |
| γ | 90° |
| Cell volume | 1221.9 ± 0.2 Å3 |
| Cell temperature | 102 ± 2 K |
| Ambient diffraction temperature | 102 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
4125387.cif |
| 193524 | 2017-03-04 | cif/ Updating files of 4125387, 4125388, 4125389 Original log message: Adding full bibliography for 4125387--4125389.cif. |
4125387.cif |
| 189616 | 2017-01-01 | cif/ Adding structures of 4125387 via cif-deposit CGI script. |
4125387.cif |
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Users of the data should acknowledge the original authors of the
structural data.