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Information card for entry 4026059
Preview
| Coordinates | 4026059.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H22 F12 N2 O2 |
|---|---|
| Calculated formula | C16 H22 F12 N2 O2 |
| SMILES | C1NCCNC1.FC(F)(C(C(F)(F)F)(CC=C)O)F.FC(F)(F)C(C(F)(F)F)(CC=C)O |
| Title of publication | Influence of the Structure of Polyfluorinated Alcohols on Brønsted Acidity/Hydrogen-Bond Donor Ability and Consequences on the Promoter Effect |
| Authors of publication | Daniela Vuluga; Julien Legros; Benoit Crousse; Alexandra M. Z. Slawin; Christian Laurence; Pierre Nicolet; Danièle Bonnet-Delpon |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 1126 - 1133 |
| a | 6.9943 ± 0.0009 Å |
| b | 16.75 ± 0.002 Å |
| c | 9.4455 ± 0.0013 Å |
| α | 90° |
| β | 111.055 ± 0.003° |
| γ | 90° |
| Cell volume | 1032.7 ± 0.2 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0889 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026059.cif |
| 178439 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60. |
4026059.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026059.cif |
| 37469 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4026059 via cif-deposit CGI script. |
4026059.cif |
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Users of the data should acknowledge the original authors of the
structural data.