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Information card for entry 1544028
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| Coordinates | 1544028.cif |
|---|---|
| Structure factors | 1544028.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-Diphenyl-4-methoxybenzamidinium nitrate |
|---|---|
| Formula | C20 H19 N3 O4 |
| Calculated formula | C20 H19 N3 O4 |
| SMILES | N(C(=[NH+]c1ccccc1)c1ccc(OC)cc1)c1ccccc1.O=N(=O)[O-] |
| Title of publication | <i>N</i>,<i>N</i>'-Diphenyl-4-methoxybenzamidinium nitrate |
| Authors of publication | Silva, Renata S.; Sena, Jonathan X.; Rodrigues-Santos, Claudio Eduardo; Echevarria, Aurea; Guedes, Guilherme P.; Herbst, Marcelo H. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161392 |
| a | 8.9453 ± 0.0006 Å |
| b | 24.8813 ± 0.0017 Å |
| c | 17.3105 ± 0.0011 Å |
| α | 90° |
| β | 103.135 ± 0.002° |
| γ | 90° |
| Cell volume | 3752 ± 0.4 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 | 0.1157 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.1756 |
| Weighted residual factors for all reflections included in the refinement | 0.2087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186183 (current) | 2016-09-06 | cif/ hkl/ Adding structures of 1544028 via cif-deposit CGI script. |
1544028.cif 1544028.hkl |
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Users of the data should acknowledge the original authors of the
structural data.