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Information card for entry 1516360
Preview
| Coordinates | 1516360.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 N4 O6 |
|---|---|
| Calculated formula | C14 H14 N4 O6 |
| SMILES | NC(=O)c1ccncc1.NC(=O)c1ccncc1.OC(=O)C(=O)O |
| Title of publication | Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds. |
| Authors of publication | Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 50 |
| Pages of publication | 13985 - 13997 |
| a | 3.6706 ± 0.0004 Å |
| b | 7.6027 ± 0.0008 Å |
| c | 12.478 ± 0.0012 Å |
| α | 85.523 ± 0.004° |
| β | 88.193 ± 0.004° |
| γ | 84.252 ± 0.005° |
| Cell volume | 345.31 ± 0.06 Å3 |
| Ambient diffraction temperature | 100 ± 2 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 | 0.027 |
| Residual factor for significantly intense reflections | 0.015 |
| Weighted residual factors for all reflections included in the refinement | 0.017 |
| RFsqd | 0.016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516360.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516360.cif |
| 114807 | 2014-05-29 | cif/ Adding structures of 1516360 via cif-deposit CGI script. |
1516360.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.