Information card for entry 4003063

Structure parameters

• 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: 4.8906 ± 0.0005 Å
• b: 5.7517 ± 0.0005 Å
• c: 10.8475 ± 0.0009 Å
• α: 81.785 ± 0.007°
• β: 81.137 ± 0.008°
• γ: 77.49 ± 0.008°
• Cell volume: 292.43 ± 0.05 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 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: 0.1333
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections: 0.1371
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No