Information card for entry 7006348

Structure parameters

• Formula: C16 H14 Cu2 N6 O2 S4
• Calculated formula: C16 H14 Cu2 N6 O2 S4
• SMILES: c1cc(C)ccn1=[O][Cu]1(N=C=S)SC#[N][Cu](N=C=S)([O]=n2ccc(C)cc2)SC#[N]1
• Title of publication: Synthesis, crystal structure, magnetic properties and theoretical studies on a one-dimensional polynuclear copper(II) complex [Cu2(mu1,3-SCN)2(mu'1,3-SCN)2(MPyO)2]n.
• Authors of publication: Shi, Jing-Min; Sun, You-Min; Liu, Zhe; Liu, Lian-Dong; Shi, Wei; Cheng, Peng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 2
• Pages of publication: 376 - 380
• a: 5.624 ± 0.004 Å
• b: 17.691 ± 0.011 Å
• c: 11.076 ± 0.007 Å
• α: 90°
• β: 103.621 ± 0.008°
• γ: 90°
• Cell volume: 1071 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No