Information card for entry 1564886

Structure parameters

• Formula: C9 H16 Cu N5 O4 S2
• Calculated formula: C8 H12 Cu N4 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: 16.3614 ± 0.0008 Å
• b: 13.9033 ± 0.0007 Å
• c: 6.9472 ± 0.0003 Å
• α: 90°
• β: 98.539 ± 0.002°
• γ: 90°
• Cell volume: 1562.81 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0309
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No