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Information card for entry 2202200
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| Coordinates | 2202200.cif |
|---|---|
| Structure factors | 2202200.hkl |
| Original IUCr paper | HTML |
| Common name | β-alaninium trichloroacetate |
|---|---|
| Chemical name | β-alaninium trichloroacetate |
| Formula | C5 H8 Cl3 N O4 |
| Calculated formula | C5 H8 Cl3 N O4 |
| SMILES | ClC(Cl)(Cl)C(=O)[O-].OC(=O)CC[NH3+] |
| Title of publication | β-Alaninium trichloroacetate at 105K |
| Authors of publication | K. Rajagopal; R. V. Krishnakumar; M. Subha Nandhini; A. Mostad; S. Natarajan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 2 |
| Pages of publication | o206 - o208 |
| a | 6.8049 ± 0.0014 Å |
| b | 21.1 ± 0.004 Å |
| c | 6.8968 ± 0.0014 Å |
| α | 90° |
| β | 95.75 ± 0.03° |
| γ | 90° |
| Cell volume | 985.3 ± 0.3 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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