Information card for entry 7206506

Structure parameters

• Formula: C14 H12 Cu N6 O2 S2
• Calculated formula: C14 H12 Cu N6 O2 S2
• SMILES: C(#N)[S-].c12C(N)=[O][Cu]3([n]2cccc1)[n]1c(cccc1)C(=[O]3)N.C(#N)[S-]
• Title of publication: Coordination-driven self-assembly of thiocyanate complexes of Co(ii), Ni(ii) and Cu(ii) with picolinamide: a structural and DFT study
• Authors of publication: Đaković, Marijana; Vila-Viçosa, Diogo; Calhorda, Maria José; Popović, Zora
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5863
• a: 6.5705 ± 0.0006 Å
• b: 7.353 ± 0.0007 Å
• c: 9.6541 ± 0.0008 Å
• α: 96.773 ± 0.007°
• β: 92.797 ± 0.007°
• γ: 109.334 ± 0.008°
• Cell volume: 435.12 ± 0.07 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0287
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No