Information card for entry 1512849

Structure parameters

• Formula: C13 H17 Cu N3 O S
• Calculated formula: C13 H17 Cu N3 O S
• SMILES: [Cu]12(Oc3ccccc3C(=[N]1CC[N]2(C)C)C)N=C=S
• Title of publication: A polynuclear helical and two dinuclear copper(II) complexes of a monocondensed N,N,O donor Schiff base with pseudohalides as co-ligand
• Authors of publication: Pallab Bhowmik; Shouvik Chattopadhyay; Michael G.B. Drew; Ashutosh Ghosh
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 395
• Pages of publication: 24 - 32
• a: 12.2936 ± 0.0002 Å
• b: 19.5877 ± 0.0003 Å
• c: 12.1908 ± 0.0002 Å
• α: 90°
• β: 96.391 ± 0.002°
• γ: 90°
• Cell volume: 2917.34 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0371
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No