Information card for entry 7226942

Structure parameters

• Formula: C38 H56 Cu3 N18 O2 S6
• Calculated formula: C38 H56 Cu3 N18 O2 S6
• SMILES: [n]1([nH]c(c(c1)C)C)[Cu]1(N=C=S)(SC#[N][Cu]([n]2cc(c(C)[nH]2)C)([n]2cc(c([nH]2)C)C)(N=C=S)SC#[N]1)[n]1cc(c(C)[nH]1)C.[n]1([nH]c(c(c1)C)C)[Cu](N=C=S)([n]1[nH]c(c(c1)C)C)N=C=S.OC.OC
• 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: 9.8235 ± 0.0005 Å
• b: 10.5552 ± 0.0006 Å
• c: 15.0423 ± 0.0006 Å
• α: 77.423 ± 0.004°
• β: 79.796 ± 0.004°
• γ: 63.616 ± 0.006°
• Cell volume: 1357.95 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0568
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No