Information card for entry 7027519

Structure parameters

• Formula: C40 H46 Cl2 Cu2 N8 O4 S4
• Calculated formula: C40 H46 Cl2 Cu2 N8 O4 S4
• SMILES: CN(C(NC(=O)c1ccccc1)=[S][Cu]12(Cl)[S](=C(N(C)C)NC(=O)c3ccccc3)[Cu]2([S]=C(NC(=O)c2ccccc2)N(C)C)([S]1=C(N(C)C)NC(=O)c1ccccc1)Cl)C
• Title of publication: Simultaneous formation of both novel bis(μ-sulfur)- and bis(μ-oxo)bridged copper(II) dimers by reaction of N-benzoyl-N ′,N ′-dimethylthiourea (HL) with CuCl2. Syntheses, crystal structures and magnetic properties of [{CuL(HL)Cl}2] and [{CuL2}2] †
• Authors of publication: Che, De-Ji; Li, Gang; Yao, Xiao-Lan; Zhou, Da-Peng
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 16
• Pages of publication: 2683
• a: 21.637 ± 0.004 Å
• b: 26.29 ± 0.005 Å
• c: 9.109 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5181.5 ± 1.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1635
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for all reflections: 0.1945
• Weighted residual factors for significantly intense reflections: 0.1737
• Goodness-of-fit parameter for all reflections: 1.257
• Goodness-of-fit parameter for significantly intense reflections: 1.312
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No