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Information card for entry 7204752
Preview
| Coordinates | 7204752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(2-hydroxypropyl)-3-methylimidazolium tetraphenylborate |
|---|---|
| Formula | C31 H33 B N2 O |
| Calculated formula | C31 H33 B N2 O |
| SMILES | [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.n1(c[n+](cc1)C)CC(O)C |
| Title of publication | New ionic liquids containing an appended hydroxyl functionality from the atom-efficient, one-pot reaction of 1-methylimidazole and acid with propylene oxide |
| Authors of publication | Holbrey, John D.; Turner, Megan B.; Reichert, W. Matthew; Rogers, Robin D. |
| Journal of publication | Green Chemistry |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | 731 |
| a | 10.771 ± 0.003 Å |
| b | 11.201 ± 0.003 Å |
| c | 11.612 ± 0.004 Å |
| α | 96.211 ± 0.005° |
| β | 111.392 ± 0.005° |
| γ | 94.957 ± 0.005° |
| Cell volume | 1284.7 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7204752.cif |
| 180378 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/47. |
7204752.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204752.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204752.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204752.cif |
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