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Information card for entry 4003067
Preview
Coordinates | 4003067.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H6 Cl2 N2 O4 |
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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 | 4.8242 ± 0.0003 Å |
b | 5.8096 ± 0.0003 Å |
c | 10.7703 ± 0.0006 Å |
α | 81.848 ± 0.005° |
β | 81.421 ± 0.005° |
γ | 77.317 ± 0.005° |
Cell volume | 289.33 ± 0.03 Å3 |
Cell temperature | 200 K |
Ambient diffraction temperature | 200 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 | 0.1184 |
Residual factor for significantly intense reflections | 0.0758 |
Weighted residual factors for all reflections | 0.1801 |
Weighted residual factors for significantly intense reflections | 0.171 |
Weighted residual factors for all reflections included in the refinement | 0.171 |
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 |
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