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Information card for entry 4029443
Preview
| Coordinates | 4029443.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 F20 O4.5 |
|---|---|
| Calculated formula | C15 H11 F20 O4.5 |
| SMILES | FC(F)(F)C(F)(F)C(O)(C(F)(F)C(F)(F)F)[C@@H]1OC(O[C@H]1C(O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)(C)C.O |
| Title of publication | TEFDDOLs (α,α,α',α'-tetrakis(perfluoroaryl/alkyl)-2,2'-dimethyl-1,3-dioxolane-4,5-dimethanols): highly fluorinated chiral H-bond donors and Brønsted acids with distinct H-bonding patterns and supramolecular architectures. |
| Authors of publication | Berkessel, Albrecht; Vormittag, Sonja S.; Schlörer, Nils E; Neudörfl, Jörg-M |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Journal issue | 22 |
| Pages of publication | 10145 - 10157 |
| a | 8.1163 ± 0.0004 Å |
| b | 21.2609 ± 0.001 Å |
| c | 12.7665 ± 0.0003 Å |
| α | 90° |
| β | 102.562 ± 0.003° |
| γ | 90° |
| Cell volume | 2150.25 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0484 |
| Weighted residual factors for all reflections included in the refinement | 0.0521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4027696 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
4029443.cif |
| 178473 | 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 4/02/94. |
4029443.cif |
| 170212 | 2015-11-09 | cif/4: Fixing some Z values and formulae. |
4029443.cif |
| 113641 | 2014-05-13 | cif/ Adding structures of 4029443 via cif-deposit CGI script. |
4029443.cif |
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