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Information card for entry 4510671
Preview
| Coordinates | 4510671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H11 N3 O6 |
|---|---|
| Calculated formula | C8 H11 N3 O6 |
| Title of publication | Correlation between Accurate Electron Density and Linear Optical Properties in Amino Acid Derivatives:l-Histidinium Hydrogen Oxalate |
| Authors of publication | Chimpri, Abita Shyorotra; Gryl, Marlena; Dos Santos, Leonardo H. R.; Krawczuk, Anna; Macchi, Piero |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 2995 |
| a | 5.5237 ± 0.0001 Å |
| b | 6.709 ± 0.0002 Å |
| c | 26.8532 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 995.14 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for all reflections included in the refinement | 0.025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.845 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510671.cif |
| 179653 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/06. |
4510671.cif |
| 113118 | 2014-05-08 | cif/ Adding structures of 4510671 via cif-deposit CGI script. |
4510671.cif |
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Users of the data should acknowledge the original authors of the
structural data.