Information card for entry 1564878

Structure parameters

• Formula: C16 H24 Cu N10 O8 S2
• Calculated formula: C16 H24 Cu N10 O8 S2
• SMILES: c12[n](ccn1C)[Cu]1([n]3c(n(cc3)C)S2)([OH2])([n]2c(n(cc2)C)Sc2[n]1ccn2C)[OH2].N(=O)(=O)[O-].N(=O)(=O)[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: 8.6291 ± 0.0009 Å
• b: 13.5838 ± 0.0016 Å
• c: 10.3684 ± 0.0011 Å
• α: 90°
• β: 100.436 ± 0.004°
• γ: 90°
• Cell volume: 1195.2 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No