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Information card for entry 4123589
Preview
| Coordinates | 4123589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-nitrophenol 4-methoxypyridine-N-oxide |
|---|---|
| Formula | C12 H12 N2 O5 |
| Calculated formula | C12 H12 N2 O5 |
| SMILES | N(=O)(=O)c1ccc(O)cc1.n1(ccc(OC)cc1)=O |
| 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 | 6.6545 ± 0.0004 Å |
| b | 6.73 ± 0.0004 Å |
| c | 14.506 ± 0.0009 Å |
| α | 87.781 ± 0.001° |
| β | 80.552 ± 0.001° |
| γ | 70.187 ± 0.001° |
| Cell volume | 602.8 ± 0.06 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0699 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123589.cif |
| 138257 | 2015-06-05 | cif/ Updating files of 4123587, 4123588, 4123589, 4123590 Original log message: Adding full bibliography for 4123587--4123590.cif. |
4123589.cif |
| 136289 | 2015-05-13 | cif/ Adding structures of 4123589 via cif-deposit CGI script. |
4123589.cif |
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Users of the data should acknowledge the original authors of the
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