Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4133966
Preview
| Coordinates | 4133966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [mC]Zn(O2N)(ClO4) |
|---|---|
| Formula | C33 H45 Cl N6 O9 Zn |
| Calculated formula | C33 H45 Cl N6 O9 Zn |
| Title of publication | Phenol Reduces Nitrite to NO at Copper(II): Role of a Proton-Responsive Outer Coordination Sphere in Phenol Oxidation. |
| Authors of publication | Mondal, Aditesh; Reddy, Kiran P.; Bertke, Jeffery A.; Kundu, Subrata |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 4 |
| Pages of publication | 1726 - 1730 |
| a | 21.826 ± 0.002 Å |
| b | 14.923 ± 0.0015 Å |
| c | 21.694 ± 0.002 Å |
| α | 90° |
| β | 104.035 ± 0.003° |
| γ | 90° |
| Cell volume | 6855 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1747 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| 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. |
4133966.cif |
| 247532 | 2020-02-04 | cif/ Updating files of 4133963, 4133964, 4133965, 4133966 Original log message: Adding full bibliography for 4133963--4133966.cif. |
4133966.cif |
| 246886 | 2020-01-16 | cif/ Adding structures of 4133966 via cif-deposit CGI script. |
4133966.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.