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Information card for entry 4508766
Preview
| Coordinates | 4508766.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 F5 N3 O5 |
|---|---|
| Calculated formula | C19 H26 F5 N3 O5 |
| SMILES | Fc1c(F)c(F)c(F)c(F)c1[NH+]=C(NC(C)C)NC(C)C.O=C([O-])C(=O)O.O1CCCC1 |
| Title of publication | Linking Hydrogen Dicarboxylate Synthons with Substituted Guanidinium Cations: Transforming Rings and Chains into Two- and Three-Dimensional Structures |
| Authors of publication | Said, Farouq F.; Ong, Tiow-Gan; Bazinet, Patrick; Yap, Glenn P. A.; Richeson, Darrin S. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 1848 |
| a | 5.8674 ± 0.0017 Å |
| b | 15.725 ± 0.004 Å |
| c | 12.174 ± 0.003 Å |
| α | 90° |
| β | 102.399 ± 0.004° |
| γ | 90° |
| Cell volume | 1097 ± 0.5 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 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 | 0.0823 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508766.cif |
| 179623 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87. |
4508766.cif |
| 96914 | 2014-01-29 | cif/ Adding structures of 4508766 via cif-deposit CGI script. |
4508766.cif |
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Users of the data should acknowledge the original authors of the
structural data.