Information card for entry 7226944

Structure parameters

• Formula: C13 H9 Cu N7 S2
• Calculated formula: C13 H9 Cu N7 S2
• SMILES: [Cu]12([n]3n(ccc3)c3[n]1c(n1[n]2ccc1)ccc3)(N=C=S)N=C=S
• 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: 12.7902 ± 0.0007 Å
• b: 8.3391 ± 0.0003 Å
• c: 15.9931 ± 0.0007 Å
• α: 90°
• β: 113.001 ± 0.006°
• γ: 90°
• Cell volume: 1570.19 ± 0.14 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: 0.0417
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No