Information card for entry 1564883

Structure parameters

• Formula: C9 H14 Cu N4 O5 S2
• Calculated formula: C9 H14 Cu N4 O5 S2
• SMILES: [Cu]12(OS(=O)(=O)O1)[n]1c(Sc3[n]2ccn3C)n(cc1)C.OC
• Title of publication: Coordination complexes of methimazole with copper: Controlling redox reactions and sulfur extrusion
• Authors of publication: Murphy, Jaime M.; Gaertner, Andrea A.E.; Owen, Amanda M.; Struder, Samantha; McMillen, Colin D.; Wetzler, Modi; Brumaghim, Julia L.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 507
• Pages of publication: 119568
• a: 7.2792 ± 0.0007 Å
• b: 9.7671 ± 0.0009 Å
• c: 10.1282 ± 0.0009 Å
• α: 95.449 ± 0.003°
• β: 104.276 ± 0.003°
• γ: 96.167 ± 0.003°
• Cell volume: 688.27 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No