Information card for entry 8106366

Structure parameters

• Formula: C27 H18 Cu F6 N2 O5 S2
• Calculated formula: C27 H18 Cu F6 N2 O5 S2
• SMILES: C(C1O[Cu]2([O]=C(C=1)c1cccs1)OC(=CC(=[O]2)c1cccs1)C(F)(F)F)(F)(F)F.c1ccn(c2ccc(cc2)C(=O)C)n1
• Title of publication: Crystal structure of catena-poly[(μ2-1-(4-(1H-pyrazol-1-yl)phenyl)ethan-1-one-κ2 N:O)-bis(1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)but-2-en-2-olato-κ2 O,O′)copper(II)], C27H18CuF6N2O5S2
• Authors of publication: Sun, Hong; Wang, Gao-Feng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 6
• Pages of publication: 969 - 971
• a: 9.3162 ± 0.0005 Å
• b: 10.129 ± 0.0006 Å
• c: 16.4352 ± 0.0009 Å
• α: 90.43 ± 0.004°
• β: 100.711 ± 0.005°
• γ: 110.753 ± 0.005°
• Cell volume: 1420.44 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No