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Information card for entry 1505086
Preview
| Coordinates | 1505086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | tetramethylimidazolidinium dichloride |
|---|---|
| Formula | C7 H18 Cl2 N2 |
| Calculated formula | C7 H18 Cl2 N2 |
| SMILES | [Cl-].[Cl-].[N+]1(C[N+](CC1)(C)C)(C)C |
| Title of publication | Structural, infrared, and density functional theory studies of N,N,N',N'-Tetramethylimidazolidinium dichloride: a model for cation-anion association of headgroups and counterions in the interfacial regions of gemini micelles. |
| Authors of publication | Regler, Brian P.; Emge, Thomas J.; Elliott, James J.; Sauers, Ronald R.; Potenza, Joseph A.; Romsted, Laurence S. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2007 |
| Journal volume | 111 |
| Journal issue | 49 |
| Pages of publication | 13668 - 13674 |
| a | 8.1775 ± 0.0005 Å |
| b | 11.2472 ± 0.0006 Å |
| c | 11.474 ± 0.0006 Å |
| α | 90° |
| β | 100.745 ± 0.001° |
| γ | 90° |
| Cell volume | 1036.81 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0247 |
| Residual factor for significantly intense reflections | 0.0223 |
| Weighted residual factors for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections included in the refinement | 0.0578 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1505086.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. |
1505086.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505086.cif |
| 45337 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505086 via cif-deposit CGI script. |
1505086.cif |
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Users of the data should acknowledge the original authors of the
structural data.