Information card for entry 7706287

Structure parameters

• Formula: C13 H16 Cl Cu N3 O S
• Calculated formula: C13 H16 Cl Cu N3 O S
• SMILES: [Cu]12(Oc3c(C=[N]2CC[NH]1CCC)cc(Cl)cc3)N=C=S
• Title of publication: Structure and synthesis of copper-based Schiff base and reduced Schiff base complexes: a combined experimental and theoretical investigation of biomimetic catalytic activity.
• Authors of publication: Mandal, Arnab; Sarkar, Abani; Adhikary, Amit; Samanta, Debabrata; Das, Debasis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 43
• Pages of publication: 15461 - 15472
• a: 5.9302 ± 0.0001 Å
• b: 20.8486 ± 0.0004 Å
• c: 12.2568 ± 0.0003 Å
• α: 90°
• β: 93.582 ± 0.002°
• γ: 90°
• Cell volume: 1512.43 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No