Information card for entry 7212222

Structure parameters

• Formula: C8 H6 N4 O2
• Calculated formula: C8 H6 N4 O2
• SMILES: n1n(C(=O)C(=O)n2nccc2)ccc1
• Title of publication: Crystal structure, supramolecular assembly and preliminary reactivity behaviour of new heteropolytopic ligands based on oxalate/malonate skeleton and azolate moieties
• Authors of publication: Garau, Federica; Monari, Magda; Pandolfo, Luciano; Pettinari, Claudio; Venzo, Alfonso
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1217
• a: 11.0178 ± 0.0005 Å
• b: 7.5596 ± 0.0004 Å
• c: 10.9232 ± 0.0005 Å
• α: 90°
• β: 106.591 ± 0.001°
• γ: 90°
• Cell volume: 871.92 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No