Information card for entry 1564885

Structure parameters

• Formula: C10 H13 Cu N5 O4 S2
• Calculated formula: C10 H13 Cu N5 O4 S2
• 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: 12.6665 ± 0.0007 Å
• b: 12.41 ± 0.0007 Å
• c: 4.8699 ± 0.0003 Å
• α: 90°
• β: 99.2339 ± 0.0017°
• γ: 90°
• Cell volume: 755.59 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No