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Information card for entry 2020586
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| Coordinates | 2020586.cif |
|---|---|
| Structure factors | 2020586.hkl |
| Original IUCr paper | HTML |
| Chemical name | Isobutylammonium 7-oxocyclohepta-1,3,5-trien-1-olate |
|---|---|
| Formula | C11 H17 N O2 |
| Calculated formula | C11 H17 N O2 |
| SMILES | [O-]C1=CC=CC=CC1=O.[NH3+]CC(C)C |
| Title of publication | The tropolone‒isobutylamine complex: a hydrogen-bonded troponoid without dominant π‒π interactions |
| Authors of publication | Vealey, Zachary N.; Mercado, Brandon Q.; Vaccaro, Patrick H. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 730 - 737 |
| a | 6.577 ± 0.0002 Å |
| b | 9.5518 ± 0.0003 Å |
| c | 17.8425 ± 0.0013 Å |
| α | 90° |
| β | 96.026 ± 0.005° |
| γ | 90° |
| Cell volume | 1114.71 ± 0.1 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 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 | 0.0401 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187991 (current) | 2016-11-06 | cif/ Updating files of 2020586 Original log message: Adding full bibliography for 2020586.cif. |
2020586.cif 2020586.hkl |
| 186169 | 2016-09-06 | cif/ hkl/ Adding structures of 2020586 via cif-deposit CGI script. |
2020586.cif 2020586.hkl |
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Users of the data should acknowledge the original authors of the
structural data.