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Information card for entry 2235203
Preview
| Coordinates | 2235203.cif |
|---|---|
| Structure factors | 2235203.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-Cyanoanilinium hydrogen oxalate hemihydrate |
|---|---|
| Formula | C9 H9 N2 O4.5 |
| Calculated formula | C9 H9 N2 O4.5 |
| SMILES | O.[NH3+]c1cc(C#N)ccc1.O=C([O-])C(=O)O |
| Title of publication | 3-Cyanoanilinium hydrogen oxalate hemihydrate |
| Authors of publication | Chen, Xin-Yuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1678 |
| a | 15.1221 ± 0.0007 Å |
| b | 5.6518 ± 0.0001 Å |
| c | 13.6926 ± 0.0006 Å |
| α | 90° |
| β | 113.22 ± 0.04° |
| γ | 90° |
| Cell volume | 1075.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235203.cif 2235203.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235203.cif 2235203.hkl |
| 181274 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/52. |
2235203.cif 2235203.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235203.cif 2235203.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235203.cif 2235203.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235203.cif 2235203.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235203.cif 2235203.hkl |
| 61883 | 2012-07-05 | cif/ Adding structures of 2235203 via cif-deposit CGI script. |
2235203.cif |
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Users of the data should acknowledge the original authors of the
structural data.