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Information card for entry 2011915
Preview
| Coordinates | 2011915.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1,3-diamino-4 -nitrobenzene |
|---|---|
| Formula | C6 H7 N3 O2 |
| Calculated formula | C6 H7 N3 O2 |
| SMILES | c1(cc(c(cc1)N(=O)=O)N)N |
| Title of publication | Hydrogen bonding in substituted nitroanilines: isolated nets in 1,3-diamino-4-nitrobenzene and continuously interwoven nets in 3,5-dinitroaniline |
| Authors of publication | Glidewell, Christopher; Cannon, Debbie; Quesada, Antonio; Low, John N.; McWilliam, Susan A.; Skakle, Janet M. S.; Wardell, James L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 4 |
| Pages of publication | 455 - 458 |
| a | 4.4772 ± 0.0003 Å |
| b | 11.1379 ± 0.0007 Å |
| c | 13.1891 ± 0.0009 Å |
| α | 90° |
| β | 94.748 ± 0.001° |
| γ | 90° |
| Cell volume | 655.44 ± 0.08 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 | 0.0918 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for all reflections included in the refinement | 0.1925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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