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Information card for entry 2243373
Preview
| Coordinates | 2243373.cif |
|---|---|
| Structure factors | 2243373.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethane-1,2-diaminium 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)dibenzoate monohydrate |
|---|---|
| Formula | C19 H20 F6 N2 O5 |
| Calculated formula | C19 H20 F6 N2 O5 |
| SMILES | FC(F)(F)C(c1ccc(C(=O)[O-])cc1)(c1ccc(C(=O)[O-])cc1)C(F)(F)F.O.[NH3+]CC[NH3+] |
| Title of publication | Hydrogen-bonding patterns in 2,2-bis(4-methylphenyl)hexafluoropropane pyridinium and ethylenediammonium salt crystals |
| Authors of publication | Sugiyama, Haruki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 742 - 746 |
| a | 13.2518 ± 0.0003 Å |
| b | 12.1773 ± 0.0003 Å |
| c | 25.8419 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4170.14 ± 0.17 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0351 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0819 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251177 (current) | 2020-04-25 | cif/ hkl/ Adding structures of 2243372, 2243373 via cif-deposit CGI script. |
2243373.cif 2243373.hkl |
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Users of the data should acknowledge the original authors of the
structural data.