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Information card for entry 2008185
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| Coordinates | 2008185.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-Propenoic Acid |
|---|---|
| Formula | C3 H4 O2 |
| Calculated formula | C3 H4 O2 |
| SMILES | OC(=O)C=C |
| Title of publication | Redetermination of 2-propenoic acid at 125K |
| Authors of publication | Boese, R.; Bläser, D.; Steller, I.; Latz, R.; Bäumen, A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 2 |
| Pages of publication | IUC9900006 |
| a | 9.952 ± 0.002 Å |
| b | 11.767 ± 0.002 Å |
| c | 6.206 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 726.8 ± 0.3 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 72 |
| Hermann-Mauguin space group symbol | I b a m |
| Hall space group symbol | -I 2 2c |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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