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Information card for entry 1545012
Preview
| Coordinates | 1545012.cif |
|---|---|
| Structure factors | 1545012.hkl |
| Original IUCr paper | HTML |
| Formula | C18 H25 N O4 |
|---|---|
| Calculated formula | C18 H25 N O4 |
| SMILES | O=C1C(O)=C([O-])C1=O.[NH+](c1ccccc1)(CCCC)CCCC |
| Title of publication | <i>N</i>,<i>N</i>-Dibutylanilinium hydrogen squarate |
| Authors of publication | Janzen, Daron E.; Majerle, Rita S.; Novosad, Katie L. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x162065 |
| a | 10.3476 ± 0.0016 Å |
| b | 10.7877 ± 0.0017 Å |
| c | 16.922 ± 0.003 Å |
| α | 90° |
| β | 106.214 ± 0.008° |
| γ | 90° |
| Cell volume | 1813.8 ± 0.5 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190042 (current) | 2017-01-08 | cif/ hkl/ Adding structures of 1545012 via cif-deposit CGI script. |
1545012.cif 1545012.hkl |
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Users of the data should acknowledge the original authors of the
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