Information card for entry 2018345

Structure parameters

• Chemical name: (Acetonitrile-1κ<i>N</i>)[μ-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione- 1:2κ^2^<i>S</i>:<i>S</i>][1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione- 2κ<i>S</i>]bis(μ-1,1-dioxo-1λ^6^,2-benzothiazole-3-thiolato)- 1:2κ^2^<i>S</i>^3^:<i>N</i>;1:2κ^2^<i>S</i>^3^:<i>S</i>^3^- dicopper(I)(<i>Cu</i>—<i>Cu</i>)
• Formula: C30 H23 Cu2 N7 O4 S6
• Calculated formula: C30 H23 Cu2 N7 O4 S6
• SMILES: [Cu]123([Cu]([S]2C2=NS(=O)(=O)c4c2cccc4)([S]3=C2Nc3ccccc3N2)([N]2S(=O)(=O)c3c(C=2S1)cccc3)[S]=C1Nc2c(N1)cccc2)[N]#CC
• Title of publication: The conformations of two copper(I) complexes of 1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione and thiosaccharinate
• Authors of publication: Dennehy, Mariana; Quinzani, Oscar V.; Faccio, Ricardo; Freire, Eleonora; Mombrú, Álvaro W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: m12 - m16
• a: 8.0466 ± 0.0001 Å
• b: 13.815 ± 0.0002 Å
• c: 15.3621 ± 0.0002 Å
• α: 87.739 ± 0.001°
• β: 89.48 ± 0.001°
• γ: 79.033 ± 0.001°
• Cell volume: 1675.21 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0622
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes