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Information card for entry 4507806
Preview
| Coordinates | 4507806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | L-prolinium cocrystal of fumaric acid |
|---|---|
| Chemical name | S-Pyrrolidinium-2-carboxylate (2E)-but-2-enedioate (2:1) |
| Formula | C14 H22 N2 O8 |
| Calculated formula | C14 H22 N2 O8 |
| Title of publication | Structural Study of Prolinium/Fumaric Acid Zwitterionic Cocrystals: Focus on Hydrogen-Bonding Pattern Involving Zwitterionic (Ionic) Heterosynthons |
| Authors of publication | Tilborg, Anaëlle; Leyssens, Tom; Norberg, Bernadette; Wouters, Johan |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 2373 |
| a | 9.5896 ± 0.0004 Å |
| b | 9.0386 ± 0.0003 Å |
| c | 10.1964 ± 0.0005 Å |
| α | 90° |
| β | 110.845 ± 0.005° |
| γ | 90° |
| Cell volume | 825.94 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4507806.cif |
| 179614 | 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 4/50/78. |
4507806.cif |
| 87086 | 2013-07-14 | cif/ Adding structures of 4507806 via cif-deposit CGI script. |
4507806.cif |
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Users of the data should acknowledge the original authors of the
structural data.