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Information card for entry 1506326
Preview
| Coordinates | 1506326.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C9 H17 Cl N2 |
|---|---|
| Calculated formula | C9 H17 Cl N2 |
| SMILES | [Cl-].n1(c([n+](cc1)C)C)CCCC |
| Title of publication | Ionic liquids as advantageous solvents for headspace gas chromatography of compounds with low vapor pressure. |
| Authors of publication | Andre, M.; Loidl, J.; Laus, G.; Schottenberger, H.; Bentivoglio, G.; Wurst, K.; Ongania, K.-H. |
| Journal of publication | Analytical chemistry |
| Year of publication | 2005 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 702 - 705 |
| a | 28.3013 ± 0.0003 Å |
| b | 28.3013 ± 0.0004 Å |
| c | 7.1646 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4969.8 ± 0.4 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1551 |
| Weighted residual factors for all reflections included in the refinement | 0.1605 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 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. |
1506326.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. |
1506326.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. |
1506326.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506326.cif |
| 49995 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506326 via cif-deposit CGI script. |
1506326.cif |
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Users of the data should acknowledge the original authors of the
structural data.