Information card for entry 2019947

Structure parameters

• Chemical name: [(<i>Z</i>)-2-((<i>E</i>)-1-{6-[1-({[Amino(sulfanidyl-κ<i>S</i>)methylidene]amino}imino-κ<i>N</i>)ethyl]pyridin-2-yl-κ<i>N</i>}ethylidene)-1-cyanohydrazinido-κ<i>N</i>^1^]copper(II)
• Formula: C11 H11 Cu N7 S
• Calculated formula: C11 H11 Cu N7 S
• SMILES: [Cu]123N(N=C(c4[n]2c(C(=[N]3N=C(S1)N)C)ccc4)C)C#N
• Title of publication: Partial conversion of thioamide into nitrile in a copper(II) complex of 2,6-diacetylpyridine bis(thiosemicarbazone), a drug prototype for Alzheimer's disease
• Authors of publication: Vieira, Rafael P.; Thompson, John R.; Beraldo, Heloisa; Storr, Tim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• a: 7.2358 ± 0.0001 Å
• b: 10.5895 ± 0.0002 Å
• c: 17.2664 ± 0.0003 Å
• α: 90°
• β: 90.674 ± 0.0011°
• γ: 90°
• Cell volume: 1322.92 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes