Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108049
Preview
| Coordinates | 2108049.cif |
|---|---|
| Structure factors | 2108049.hkl |
| Original IUCr paper | HTML |
| Formula | C8 H11 N2 O7.5 |
|---|---|
| Calculated formula | C8 H11 N2 O7.5 |
| SMILES | O=C1C(=O)C(O)=C1[O-].O=C(O)[C@@H]([NH3+])CC(=O)N.O |
| Title of publication | Crystal structure of bis(L-asparaginium hydrogensquarate) monohydrate |
| Authors of publication | Yadav, Harsh; Sinha, Nidhi; Goel, Sahil; Singh, Budhendra; Bdikin, Igor; Saini, Anupama; Gopalaiah, Kovuru; Kumar, Binay |
| Journal of publication | Acta Crystallographica, Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 347 - 359 |
| a | 19.7808 ± 0.0013 Å |
| b | 8.9659 ± 0.0006 Å |
| c | 6.0713 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1076.76 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218928 (current) | 2019-09-30 | cif/2 Fixing Z values and formulae |
2108049.cif 2108049.hkl |
| 198785 | 2017-07-18 | cif/ hkl/ Adding structures of 2108049 via cif-deposit CGI script. |
2108049.cif 2108049.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.