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Information card for entry 1505690
Preview
| Coordinates | 1505690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | [nbmim]Cl.H2O |
|---|---|
| Chemical name | 1-butyronitrile-3-methylimidazolium chloride. H2O |
| Formula | C8 H14 Cl N3 O |
| Calculated formula | C8 H14 Cl N3 O |
| SMILES | [Cl-].O.n1(c[n+](cc1)C)CCCC#N |
| Title of publication | Effect of water on the molecular structure and arrangement of nitrile-functionalized ionic liquids. |
| Authors of publication | Saha, Satyen; Hamaguchi, Hiro-o |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2006 |
| Journal volume | 110 |
| Journal issue | 6 |
| Pages of publication | 2777 - 2781 |
| a | 7.216 ± 0.001 Å |
| b | 13.874 ± 0.002 Å |
| c | 10.896 ± 0.002 Å |
| α | 90° |
| β | 99.055 ± 0.005° |
| γ | 90° |
| Cell volume | 1077.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1534 |
| Weighted residual factors for all reflections included in the refinement | 0.1569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505690.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505690.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505690.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505690.cif |
| 47661 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505689, 1505690, 1505691 via cif-deposit CGI script. |
1505690.cif |
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.