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Information card for entry 4505892
Preview
| Coordinates | 4505892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H18 N2 O2 |
|---|---|
| Calculated formula | C12 H18 N2 O2 |
| SMILES | n1(c([n+](cc1)C)C)CCCC.C#CC(=O)[O-] |
| Title of publication | Conformational Flexibility and Cation–Anion Interactions in 1-Butyl-2,3-dimethylimidazolium Salts |
| Authors of publication | Laus, Gerhard; Bentivoglio, Gino; Kahlenberg, Volker; Wurst, Klaus; Nauer, Gerhard; Schottenberger, Herwig; Tanaka, Masato; Siehl, Hans-Ullrich |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 1838 |
| a | 7.1066 ± 0.0015 Å |
| b | 20.285 ± 0.003 Å |
| c | 9.274 ± 0.002 Å |
| α | 90° |
| β | 110.168 ± 0.016° |
| γ | 90° |
| Cell volume | 1254.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.116 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505892.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4505892.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505892.cif |
| 57365 | 2012-05-18 | cif/ Adding structures of 4505890, 4505891, 4505892, 4505893, 4505894, 4505895, 4505896, 4505897 via cif-deposit CGI script. |
4505892.cif |
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Users of the data should acknowledge the original authors of the
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