Information card for entry 7014749

Structure parameters

• Formula: C15 H15 Cu N3 O3 S
• Calculated formula: C15 H15 Cu N3 O3 S
• SMILES: c1(ccc2c3c4c(ccc[n]4[Cu]([n]13)(N=C=S)(OC)[OH]C)cc2)O
• Title of publication: π-π Stacking and ferromagnetic coupling mechanism on a binuclear Cu(II) complex.
• Authors of publication: Chi, Yan-Hui; Yu, Li; Shi, Jing-Min; Zhang, Yi-Quan; Hu, Tai-Qiu; Zhang, Gui-Qiu; Shi, Wei; Cheng, Peng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 1453 - 1462
• a: 6.9794 ± 0.0015 Å
• b: 22.703 ± 0.005 Å
• c: 10.259 ± 0.002 Å
• α: 90°
• β: 105.843 ± 0.003°
• γ: 90°
• Cell volume: 1563.8 ± 0.6 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: 0.0746
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No