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Information card for entry 4003065
Preview
| Coordinates | 4003065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H6 Cl2 N2 O4 |
|---|---|
| Calculated formula | C10 H6 Cl2 N2 O4 |
| SMILES | C1(=C(C(=O)C(=C(C1=O)O)Cl)O)Cl.n1ccncc1 |
| Title of publication | Supercolossal Uniaxial Negative Thermal Expansion in Chloranilic Acid Pyrazine, CA-Pyz |
| Authors of publication | Liu, Huiyu; Gutmann, Matthias J.; Stokes, Harold T.; Campbell, Branton J.; Evans, Ivana Radosavljevic; Evans, John S. O. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2019 |
| Journal volume | 31 |
| Journal issue | 12 |
| Pages of publication | 4514 |
| a | 4.9887 ± 0.0004 Å |
| b | 5.635 ± 0.0005 Å |
| c | 10.9175 ± 0.0008 Å |
| α | 81.612 ± 0.006° |
| β | 80.726 ± 0.006° |
| γ | 77.499 ± 0.007° |
| Cell volume | 293.74 ± 0.04 Å3 |
| Cell temperature | 250 K |
| Ambient diffraction temperature | 250 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1065 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for all reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.0516 |
| Weighted residual factors for all reflections included in the refinement | 0.0516 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003065.cif |
| 220484 | 2019-10-29 | cif/ Adding structures of 4003065 via cif-deposit CGI script. |
4003065.cif |
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Users of the data should acknowledge the original authors of the
structural data.