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Information card for entry 4507809
Preview
Coordinates | 4507809.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | D-prolinamidium fumarate salt |
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Chemical name | 2(R)-carbamoylpyrrolidinium-(2E)-3-carboxyprop-2-enoate hydrate (1:1:1) |
Formula | C14 H26 N4 O7 |
Calculated formula | C14 H26 N4 O7 |
SMILES | C1CC[C@H](C(=O)N)[NH2+]1.C1CC[C@H](C(=O)N)[NH2+]1.C(=O)(/C=C/C(=O)[O-])[O-].O |
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 | 9.8307 ± 0.0005 Å |
b | 7.1796 ± 0.0003 Å |
c | 12.8464 ± 0.0006 Å |
α | 90° |
β | 99.217 ± 0.005° |
γ | 90° |
Cell volume | 895 ± 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 | 0.0453 |
Residual factor for significantly intense reflections | 0.0404 |
Weighted residual factors for significantly intense reflections | 0.0998 |
Weighted residual factors for all reflections included in the refinement | 0.103 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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