Information card for entry 7013933

Structure parameters

• Formula: C17 H15 N5 O3
• Calculated formula: C17 H15 N5 O3
• SMILES: n1c(cccc1)NC(=O)c1nc(ccc1)C(=O)Nc1ncccc1.O
• 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: 3.8239 ± 0.0004 Å
• b: 16.5567 ± 0.0017 Å
• c: 24.639 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1559.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1898
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No