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Information card for entry 4510294
Preview
| Coordinates | 4510294.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C2C12imBr |
|---|---|
| Chemical name | 1-Ethyl-3-Dodecylimidazolium bromide |
| Formula | C17 H33 Br N2 |
| Calculated formula | C17 H33 Br N2 |
| SMILES | n1(cc[n+](c1)CCCCCCCCCCCC)CC.[Br-] |
| Title of publication | A Systematic Study on the Mesomorphic Behavior of Asymmetrical 1-Alkyl-3-dodecylimidazolium Bromides |
| Authors of publication | Yang, Mei; Mallick, Bert; Mudring, Anja-Verena |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 4 |
| Pages of publication | 1561 |
| a | 11.009 ± 0.001 Å |
| b | 12.165 ± 0.0009 Å |
| c | 23.177 ± 0.002 Å |
| α | 94.727 ± 0.01° |
| β | 95.591 ± 0.011° |
| γ | 110.903 ± 0.009° |
| Cell volume | 2862.9 ± 0.5 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Weighted residual factors for all reflections included in the refinement | 0.0599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.785 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510294.cif |
| 179649 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02. |
4510294.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4510294.cif |
| 109024 | 2014-04-07 | cif/ Adding structures of 4510294 via cif-deposit CGI script. |
4510294.cif |
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Users of the data should acknowledge the original authors of the
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