Information card for entry 7059291

Structure parameters

• Formula: C13 H11 N3 O2
• Calculated formula: C13 H11 N3 O2
• SMILES: O=C1N(C(=NC\1=C/c1c(O)ccc(c1)C#N)C)C
• Title of publication: Synthesis and spectral characterizations of water soluble Cu(ii) complexes containing N-heterocyclic chelates: cell-proliferation, antioxidant and nucleic acid/serum albumin interactions
• Authors of publication: Elamathi, C.; Fronczek, Frank R.; Madankumar, A.; Prabhakaran, R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 10
• Pages of publication: 4158 - 4170
• a: 24.9655 ± 0.001 Å
• b: 3.8349 ± 0.0001 Å
• c: 26.7584 ± 0.001 Å
• α: 90°
• β: 115.488 ± 0.005°
• γ: 90°
• Cell volume: 2312.52 ± 0.17 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No