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Information card for entry 1558281
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| Coordinates | 1558281.cif |
|---|---|
| Structure factors | 1558281.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Benzyl-3-methylimidazolium bromide |
|---|---|
| Formula | C11 H13 Br N2 |
| Calculated formula | C11 H13 Br N2 |
| SMILES | [Br-].c1c[n+](cn1C)Cc1ccccc1 |
| Title of publication | 1-Benzyl-3-methylimidazolium bromide |
| Authors of publication | Peppel, Tim; Wulf, Christoph; Spannenberg, Anke |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | x200768 |
| a | 10.907 ± 0.0008 Å |
| b | 18.8993 ± 0.0014 Å |
| c | 21.6608 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4465 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0277 |
| Residual factor for significantly intense reflections | 0.0203 |
| Weighted residual factors for significantly intense reflections | 0.0481 |
| Weighted residual factors for all reflections included in the refinement | 0.0509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558281.cif 1558281.hkl |
| 300370 | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1558281.cif 1558281.hkl |
| 253063 | 2020-06-10 | cif/ hkl/ Adding structures of 1558281 via cif-deposit CGI script. |
1558281.cif 1558281.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.