Information card for entry 7206505

Structure parameters

• Formula: C14 H12 Co N6 O2 S2
• Calculated formula: C14 H12 Co N6 O2 S2
• SMILES: c12C(N)=[O][Co]3(N=C=S)([n]1cccc2)(N=C=S)[n]1c(cccc1)C(N)=[O]3
• 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: 16.955 ± 0.001 Å
• b: 8.2338 ± 0.0006 Å
• c: 13.63 ± 0.001 Å
• α: 90°
• β: 108.551 ± 0.007°
• γ: 90°
• Cell volume: 1803.9 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No