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Information card for entry 4027701
Preview
| Coordinates | 4027701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H56 F40 N6 O8 |
|---|---|
| Calculated formula | C80 H56 F40 N6 O8 |
| SMILES | Fc1c(F)c(F)c(F)c(c1F)C(O)([C@@H]1OC(O[C@H]1C([O-])(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)C)c1c(F)c(F)c(F)c(F)c1F.Fc1c(F)c(F)c(F)c(c1F)C(O)([C@@H]1OC(O[C@H]1C(O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)C)c1c(F)c(F)c(F)c(F)c1F.N12CCN(CC1)CC2.N12CCN(CC1)CC2.[NH+]12CCN(CC1)CC2 |
| 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 | Albrecht Berkessel; Sonja S. Vormittag; Nils E. Schlörer; Jörg-M. Neudörfl |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 10145 - 10157 |
| a | 11.046 ± 0.0002 Å |
| b | 19.7743 ± 0.0003 Å |
| c | 18.3995 ± 0.0003 Å |
| α | 90° |
| β | 91.3656 ± 0.0007° |
| γ | 90° |
| Cell volume | 4017.8 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178456 (current) | 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 4/02/77. |
4027701.cif |
| 81787 | 2013-04-17 | cif/ Adding structures of 4027701 via cif-deposit CGI script. |
4027701.cif |
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Users of the data should acknowledge the original authors of the
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