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Information card for entry 7153640
Preview
| Coordinates | 7153640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H20 N2 O2 |
|---|---|
| Calculated formula | C14 H20 N2 O2 |
| SMILES | O=C(NC(=O)NCCCCCC)c1ccccc1 |
| Title of publication | Acylthioureas as anion transporters: the effect of intramolecular hydrogen bonding. |
| Authors of publication | Haynes, Cally J. E.; Busschaert, Nathalie; Kirby, Isabelle L.; Herniman, Julie; Light, Mark E.; Wells, Neil J.; Marques, Igor; Félix, Vítor; Gale, Philip A. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 62 - 72 |
| a | 5.166 ± 0.003 Å |
| b | 34.07 ± 0.02 Å |
| c | 7.566 ± 0.005 Å |
| α | 90° |
| β | 101.193 ± 0.01° |
| γ | 90° |
| Cell volume | 1306.3 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0708 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153640.cif |
| 180322 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/36. |
7153640.cif |
| 105750 | 2014-03-12 | cif/ Adding structures of 7153637, 7153638, 7153639, 7153640 via cif-deposit CGI script. |
7153640.cif |
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Users of the data should acknowledge the original authors of the
structural data.