Information card for entry 7706288

Structure parameters

• Formula: C12 H18 Cl Cu N5 O
• Calculated formula: C12 H18 Cl Cu N5 O
• SMILES: [Cu]12([NH](Cc3cc(Cl)ccc3O2)CC[NH]1CCC)N=N#N
• 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: 20.7663 ± 0.0017 Å
• b: 9.44 ± 0.0007 Å
• c: 7.581 ± 0.0007 Å
• α: 90°
• β: 98.352 ± 0.006°
• γ: 90°
• Cell volume: 1470.4 ± 0.2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1433
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2835
• Weighted residual factors for all reflections included in the refinement: 0.3251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No