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Information card for entry 4123590
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| Coordinates | 4123590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,5-dinitrosalicylate N,N,N',N'-tetramethyl-1,8-napthalenediamine |
|---|---|
| Formula | C21 H22 N4 O7 |
| Calculated formula | C21 H22 N4 O7 |
| SMILES | CN(C)c1c2c([NH+](C)C)cccc2ccc1.c1(cc(c([O-])c(c1)C(=O)O)N(=O)=O)N(=O)=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 | 9.9407 ± 0.0005 Å |
| b | 13.6994 ± 0.0007 Å |
| c | 15.9341 ± 0.0008 Å |
| α | 90° |
| β | 102.389 ± 0.001° |
| γ | 90° |
| Cell volume | 2119.4 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.1569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| 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. |
4123590.cif |
| 138257 | 2015-06-05 | cif/ Updating files of 4123587, 4123588, 4123589, 4123590 Original log message: Adding full bibliography for 4123587--4123590.cif. |
4123590.cif |
| 136290 | 2015-05-13 | cif/ Adding structures of 4123590 via cif-deposit CGI script. |
4123590.cif |
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Users of the data should acknowledge the original authors of the
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