Information card for entry 7013934

Structure parameters

• Formula: C19 H17 N5 O2
• Calculated formula: C19 H17 N5 O2
• SMILES: n1c(cccc1)CNC(=O)c1nc(ccc1)C(=O)NCc1ncccc1
• Title of publication: New pyridine carboxamide ligands and their complexation to copper(II). X-Ray crystal structures of mono-, di, tri- and tetranuclear copper complexes.
• Authors of publication: Jain, Sneh L.; Bhattacharyya, Pravat; Milton, Heather L.; Slawin, Alexandra M. Z.; Crayston, Joe A.; Woollins, J. Derek
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 6
• Pages of publication: 862 - 871
• a: 16.362 ± 0.001 Å
• b: 14.3991 ± 0.0009 Å
• c: 14.4267 ± 0.0009 Å
• α: 90°
• β: 91.266 ± 0.001°
• γ: 90°
• Cell volume: 3398.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No