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Information card for entry 1501713
Preview
| Coordinates | 1501713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 F6 N3 O4 S2 |
|---|---|
| Calculated formula | C12 H13 F6 N3 O4 S2 |
| SMILES | c1ccc(c[n+]1CCCC#N)C.C(F)(F)(F)S(=O)(=O)N=S([O-])(=O)C(F)(F)F |
| Title of publication | Nitrile-functionalized pyridinium, pyrrolidinium, and piperidinium ionic liquids. |
| Authors of publication | Lethesh, Kallidanthiyil Chellappan; Van Hecke, Kristof; Van Meervelt, Luc; Nockemann, Peter; Kirchner, Barbara; Zahn, Stefan; Parac-Vogt, Tatjana N; Dehaen, Wim; Binnemans, Koen |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 26 |
| Pages of publication | 8424 - 8438 |
| a | 11.5159 ± 0.0006 Å |
| b | 12.2778 ± 0.0006 Å |
| c | 12.5068 ± 0.0006 Å |
| α | 90° |
| β | 96.726 ± 0.002° |
| γ | 90° |
| Cell volume | 1756.17 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0311 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1501713.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. |
1501713.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501713.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501713.cif |
| 35062 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501713 via cif-deposit CGI script. |
1501713.cif |
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