Information card for entry 1564887

Structure parameters

• Formula: C9 H12 Cu2 N8 O6 S3
• Calculated formula: C9 H12 Cu2 N8 O6 S3
• SMILES: [Cu]1([S]=C2NC=CN2)[S](=C2NC=CN2)[Cu]([S]=C2NC=CN2)[S]([Cu][S]([Cu][S]1=C1NC=CN1)=C1NC=CN1)=C1NC=CN1.N(=O)(=O)[O-].N(=O)(=O)[O-].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: 6.4334 ± 0.0004 Å
• b: 30.109 ± 0.002 Å
• c: 9.1569 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1773.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No