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Information card for entry 7214291
Preview
| Coordinates | 7214291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H13 Br N2 O2 |
|---|---|
| Calculated formula | C8 H13 Br N2 O2 |
| SMILES | OC(=O)CCC[n+]1cn(C)cc1.[Br-] |
| Title of publication | Hydrogen bonds in the crystal structure of hydrophobic and hydrophilic COOH-functionalized imidazolium ionic liquids |
| Authors of publication | Xuan, Xiao-Peng; Chang, Liang-Liang; Zhang, Heng; Wang, Na; Zhao, Yang |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 14 |
| Pages of publication | 3040 |
| a | 7.836 ± 0.003 Å |
| b | 4.821 ± 0.0018 Å |
| c | 28.599 ± 0.011 Å |
| α | 90° |
| β | 100.732 ± 0.01° |
| γ | 90° |
| Cell volume | 1061.5 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0425 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214291.cif |
| 180473 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/42. |
7214291.cif |
| 108281 | 2014-03-30 | cif/ Adding structures of 7214287, 7214288, 7214289, 7214290, 7214291, 7214292 via cif-deposit CGI script. |
7214291.cif |
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Users of the data should acknowledge the original authors of the
structural data.