Information card for entry 7210293

Structure parameters

• Formula: C8 H12 Cu N6 O6 S2
• Calculated formula: C8 H12 Cu N6 O6 S2
• SMILES: c1(C)n[n]([Cu]23([n]4c(C)sc(C)n4)([O]=N(=O)O2)[O]=N(=O)O3)c(s1)C
• Title of publication: Synthesis, structure, and characterization of a series of Ag(i), Cu(ii) and Ni(ii) complexes based on 2,5-dimethyl-1,3,4-thiodiazole
• Authors of publication: Liu, Ju Yan; Liu, Zhong Yi; Zhang, Li Jun; Wang, You You; Yang, Pan; Wang, Ying; Ding, Bin; Zhao, Xiao Jun
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 32
• Pages of publication: 6413
• a: 6.6152 ± 0.0006 Å
• b: 15.4671 ± 0.0014 Å
• c: 8.1921 ± 0.0008 Å
• α: 90°
• β: 113.208 ± 0.001°
• γ: 90°
• Cell volume: 770.37 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No