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Information card for entry 1505086
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1505086.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | tetramethylimidazolidinium dichloride |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1505086.html
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Users of the data should acknowledge the original authors of the
structural data.