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Information card for entry 4123588
Preview
| Coordinates | 4123588.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,4-dinitrophenol 4-dimethylaminopyridine-N-oxide |
|---|---|
| Formula | C13 H14 N4 O6 |
| Calculated formula | C13 H14 N4 O6 |
| SMILES | [n+]1(O)ccc(N(C)C)cc1.N(=O)(=O)c1cc(N(=O)=O)c([O-])cc1 |
| 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 | 6.8204 ± 0.0013 Å |
| b | 7.4543 ± 0.0014 Å |
| c | 28.371 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1442.4 ± 0.5 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0365 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0672 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
4123588.cif |
| 138257 | 2015-06-05 | cif/ Updating files of 4123587, 4123588, 4123589, 4123590 Original log message: Adding full bibliography for 4123587--4123590.cif. |
4123588.cif |
| 136288 | 2015-05-13 | cif/ Adding structures of 4123588 via cif-deposit CGI script. |
4123588.cif |
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Users of the data should acknowledge the original authors of the
structural data.