Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123587
Preview
| Coordinates | 4123587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,4-dinitrophenol 4-methylpyridine-N-oxide |
|---|---|
| Formula | C12 H11 N3 O6 |
| Calculated formula | C12 H11 N3 O6 |
| SMILES | c1(c(cc(cc1)N(=O)=O)N(=O)=O)O.c1cc(ccn1=O)C |
| Title of publication | Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability. |
| Authors of publication | Sigala, Paul A.; Ruben, Eliza A.; Liu, Corey W.; Piccoli, Paula M. B.; Hohenstein, Edward G.; Martínez, Todd J; Schultz, Arthur J.; Herschlag, Daniel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 17 |
| Pages of publication | 5730 - 5740 |
| a | 6.5577 ± 0.0008 Å |
| b | 7.6142 ± 0.001 Å |
| c | 25.315 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1264 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4123587.cif |
| 138257 | 2015-06-05 | cif/ Updating files of 4123587, 4123588, 4123589, 4123590 Original log message: Adding full bibliography for 4123587--4123590.cif. |
4123587.cif |
| 136287 | 2015-05-13 | cif/ Adding structures of 4123587 via cif-deposit CGI script. |
4123587.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.