Information card for entry 7212223

Structure parameters

• Formula: C16 H10 N4 O2
• Calculated formula: C16 H10 N4 O2
• SMILES: C(=O)(C(=O)n1c2ccccc2cn1)n1c2c(cccc2)cn1
• 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: 7.393 ± 0.001 Å
• b: 7.6748 ± 0.0011 Å
• c: 12.1165 ± 0.0017 Å
• α: 75.374 ± 0.002°
• β: 83.368 ± 0.002°
• γ: 79.04 ± 0.002°
• Cell volume: 651.43 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No