Information card for entry 7062965

Structure parameters

• Formula: C13 H28 Cl Cu N7 O3
• Calculated formula: C13 H28 Cl Cu N7 O3
• SMILES: [Cu]1234OC(=O)NC(=[N]2CC[N]1(CC[N]3=C(N)C)CC[N]4=C(N)C)C.O.[Cl-]
• Title of publication: A new Cu(ii) complex derived from the reaction between tris(2-aminoethyl)amine and Cu(i)-activated acetonitrile with potent anticancer activity against some cell lines and high affinity for the essential proteins of SARS-CoV-2
• Authors of publication: Hajibabaei, Farshid; Salehzadeh, Sadegh; Derakhshandeh, Katayoun; Gable, Robert William
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 5
• Pages of publication: 2251 - 2260
• a: 8.3648 ± 0.0004 Å
• b: 11.0439 ± 0.0006 Å
• c: 11.5384 ± 0.0008 Å
• α: 107.679 ± 0.006°
• β: 103.872 ± 0.005°
• γ: 106.779 ± 0.005°
• Cell volume: 907.55 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No