Information card for entry 1566128

Structure parameters

• Formula: C26 H22 Cu2 N6 O4 S2
• Calculated formula: C26 H22 Cu2 N6 O4 S2
• SMILES: C(=N[Cu]12([n]3c4c5c(ccc4ccc3)ccc[n]15)[OH][Cu]1(N=C=S)([n]3cccc4ccc5c([n]1ccc5)c34)[OH]2)=S.O.O
• Title of publication: Magnetostructural characterization of copper(II) hydroxide dimers and coordination polymers coordinated to apical isothiocyanate and cyanide-based counteranions
• Authors of publication: Savard, Didier; Storr, Tim; Leznoff, Daniel B.
• Journal of publication: Canadian Journal of Chemistry
• Year of publication: 2014
• Journal volume: 92
• Journal issue: 10
• Pages of publication: 1021 - 1030
• a: 8.1759 ± 0.0002 Å
• b: 9.4443 ± 0.0002 Å
• c: 9.5483 ± 0.0002 Å
• α: 69.357 ± 0.001°
• β: 71.492 ± 0.001°
• γ: 79.676 ± 0.001°
• Cell volume: 652.37 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0775
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0534
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No