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Information card for entry 2203461
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| Coordinates | 2203461.cif |
|---|---|
| Structure factors | 2203461.hkl |
| Original IUCr paper | HTML |
| Common name | icyclohexylaminium 4-nitroanthranilate |
|---|---|
| Chemical name | N-cyclohexylcyclohexanaminium 2-amino-4-nitrobenzoate |
| Formula | C19 H29 N3 O4 |
| Calculated formula | C19 H29 N3 O4 |
| SMILES | [NH2+](C1CCCCC1)C1CCCCC1.O=N(=O)c1cc(N)c(cc1)C(=O)[O-] |
| Title of publication | Dicyclohexylaminium 4-nitroanthranilate |
| Authors of publication | Graham Smith; Urs D. Wermuth; Peter C. Healy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 4 |
| Pages of publication | o684 - o686 |
| a | 12.486 ± 0.002 Å |
| b | 13.196 ± 0.0019 Å |
| c | 12.068 ± 0.002 Å |
| α | 98.775 ± 0.014° |
| β | 90.839 ± 0.014° |
| γ | 98.86 ± 0.012° |
| Cell volume | 1940.2 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0843 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1182 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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