Information card for entry 2014958

Structure parameters

• Chemical name: Di-μ-thiocyanato-bis[(3,5-dimethyl-1H-pyrazole-1-carboxamidine- κ^2^N,N')(thiocyanato-κN)copper(II)]
• Formula: C16 H20 Cu2 N12 S4
• Calculated formula: C16 H20 Cu2 N12 S4
• SMILES: C1(n2c(C)cc([n]2[Cu]([NH]=1)(N=C=S)N=C=S)C)N
• Title of publication: Transition metal complexes with pyrazole-based ligands. XXII. Di-μ-thiocyanato-bis[(3,5-dimethyl-1<i>H</i>-pyrazole-1-carboxamidine-κ^2^<i>N</i>,<i>N</i>')(thiocyanato-κ<i>N</i>)copper(II)] and a redetermination of bis(3,5-dimethyl-1<i>H</i>-pyrazole-1-carboxamidine-κ^2^<i>N</i>,<i>N</i>')bis(nitrato-κ<i>O</i>)copper(II)
• Authors of publication: Bogdanović, Goran A.; Jaćimović, Željko K.; Leovac, Vukadin M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m376 - m379
• a: 7.172 ± 0.002 Å
• b: 8.742 ± 0.003 Å
• c: 11.36 ± 0.003 Å
• α: 70.35 ± 0.02°
• β: 86 ± 0.02°
• γ: 67.06 ± 0.02°
• Cell volume: 616.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes