Information card for entry 7212224

Structure parameters

• Formula: C9 H8 N4 O2
• Calculated formula: C9 H8 N4 O2
• SMILES: n1(nccc1)C(=O)CC(=O)n1nccc1
• 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: 10.0116 ± 0.0004 Å
• b: 9.8622 ± 0.0004 Å
• c: 19.4872 ± 0.0008 Å
• α: 90°
• β: 104.437 ± 0.001°
• γ: 90°
• Cell volume: 1863.34 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No