Information card for entry 7226943

Structure parameters

• Formula: C25 H32 Cu2 N11 S3
• Calculated formula: C25 H32 Cu2 N11 S3
• 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: 20.3583 ± 0.0015 Å
• b: 7.8165 ± 0.0004 Å
• c: 21.6675 ± 0.0017 Å
• α: 90°
• β: 116.1 ± 0.009°
• γ: 90°
• Cell volume: 3096.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No