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Information card for entry 2240428
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| Coordinates | 2240428.cif |
|---|---|
| Structure factors | 2240428.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Butyl-2,3-dimethylimidazolium dicarba-7,8-<i>nido</i>-undecaborate |
|---|---|
| Formula | C11 H29 B9 N2 |
| Calculated formula | C11 H29 B9 N2 |
| SMILES | n1(C)c([n+](cc1)CCCC)C.[CH]123[CH]45[BH]671[BH]182[BH]23[BH]39%10[BH]%114([BH]456[BH]571[BH]823[BH]9%1145)[H]%10 |
| Title of publication | Crystal structure of 1-butyl-2,3-dimethylimidazolium dicarba-7,8-<i>nido</i>-undecaborate |
| Authors of publication | Klemes, M. J.; Soderstrom, L.; Hunting, J. L.; Larsen, A. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o183 |
| a | 9.5242 ± 0.0002 Å |
| b | 11.5173 ± 0.0002 Å |
| c | 16.3357 ± 0.0003 Å |
| α | 90° |
| β | 104.821 ± 0.001° |
| γ | 90° |
| Cell volume | 1732.3 ± 0.06 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0503 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240428.cif 2240428.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240428.cif 2240428.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240428.cif 2240428.hkl |
| 131806 | 2015-02-13 | cif/ hkl/ Adding structures of 2240428 via cif-deposit CGI script. |
2240428.cif 2240428.hkl |
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Users of the data should acknowledge the original authors of the
structural data.