Information card for entry 1564882

Structure parameters

• Formula: C18 H28 Cu N8 O9 S4
• Calculated formula: C18 H28 Cu N8 O9 S4
• SMILES: [Cu]12([n]3c(Sc4n(cc[n]14)C)n(cc3)C)([n]1ccn(c1Sc1n(cc[n]21)C)C)[OH2].S(=O)(=O)(OC)[O-].S(=O)(=O)(OC)[O-]
• 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: 9.0467 ± 0.0008 Å
• b: 12.265 ± 0.0011 Å
• c: 13.2201 ± 0.0012 Å
• α: 72.176 ± 0.003°
• β: 81.14 ± 0.003°
• γ: 74.481 ± 0.003°
• Cell volume: 1341.4 ± 0.2 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: 0.0396
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No