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Information card for entry 4002027
Preview
| Coordinates | 4002027.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(4-(1,2-bis(methoxycarbonyl)phen-5-oxy)butyl) -3-methylimidazolium hexa-fluorophosphate |
|---|---|
| Formula | C18 H23 F6 N2 O5 P |
| Calculated formula | C18 H23 F6 N2 O5 P |
| SMILES | [P](F)(F)(F)(F)(F)[F-].O(c1cc(c(cc1)C(=O)OC)C(=O)OC)CCCCn1cc[n+](c1)C |
| Title of publication | Crystal Growth, Structure, and Polymorphic Behavior of an Ionic Liquid: Phthalate Derivative ofN-Butyl,N-methylimidazolium Hexafluorophosphate |
| Authors of publication | Brandel, Clément; Gbabode, Gabin; Cartigny, Yohann; Martin, Claudette; Gouhier, Géraldine; Petit, Samuel; Coquerel, Gérard |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2014 |
| Journal volume | 26 |
| Journal issue | 14 |
| Pages of publication | 4151 |
| a | 8.9848 ± 0.0009 Å |
| b | 10.0585 ± 0.001 Å |
| c | 13.0237 ± 0.0013 Å |
| α | 82.866 ± 0.002° |
| β | 75.195 ± 0.002° |
| γ | 78.641 ± 0.002° |
| Cell volume | 1112.24 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0836 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.1522 |
| Weighted residual factors for all reflections included in the refinement | 0.1649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4002027.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4002027.cif |
| 121134 | 2014-08-05 | cif/ Updating files of 4002027 Original log message: Adding full bibliography for 4002027.cif. |
4002027.cif |
| 120086 | 2014-07-12 | cif/ Adding structures of 4002027 via cif-deposit CGI script. |
4002027.cif |
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