Information card for entry 7226941

Structure parameters

• Formula: C10 H14 Cu N6 O S2
• Calculated formula: C10 H14 Cu N6 O S2
• SMILES: c1cc(C)[nH][n]1[Cu]([n]1ccc(C)[nH]1)(N=C=S)N=C=S.O
• Title of publication: Thiocyanate copper complexes with pyrazole-derived ligands ‒ synthesis, crystal structures, DFT calculations and magnetic properties
• Authors of publication: Świtlicka, A.; Czerwińska, K.; Machura, B.; Penkala, M.; Bieńko, A.; Bieńko, D.; Zierkiewicz, W.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 47
• Pages of publication: 9042
• a: 18.855 ± 0.002 Å
• b: 5.622 ± 0.0004 Å
• c: 16.886 ± 0.002 Å
• α: 90°
• β: 121.342 ± 0.017°
• γ: 90°
• Cell volume: 1528.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.044
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No