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Information card for entry 2311664
Preview
| Coordinates | 2311664.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C4 H11 N O10 |
|---|---|
| Calculated formula | C4 H11 N O10 |
| SMILES | C(=O)(O)C(=O)O.C(=O)(C(=O)[O-])O.[NH4+].O.O |
| Title of publication | First experimental charge density study using a Bruker CMOS-type PHOTON 100 detector: the case of ammonium tetraoxalate dihydrate. |
| Authors of publication | Jarzembska, Katarzyna N.; Kamiński, Radosław; Dobrzycki, Lukasz; Cyrański, Michał K |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | Pt 5 |
| Pages of publication | 847 - 855 |
| a | 6.2372 ± 0.0004 Å |
| b | 7.1935 ± 0.0005 Å |
| c | 10.4745 ± 0.0007 Å |
| α | 94.5207 ± 0.0018° |
| β | 99.8882 ± 0.0018° |
| γ | 96.7177 ± 0.0019° |
| Cell volume | 457.45 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0353 |
| Residual factor for significantly intense reflections | 0.0181 |
| Weighted residual factors for significantly intense reflections | 0.019 |
| Weighted residual factors for all reflections included in the refinement | 0.019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.891 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311664.cif |
| 246074 | 2019-12-26 | cif/ Adding structures of 2311664 via cif-deposit CGI script. |
2311664.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.