Information card for entry 1564877

Structure parameters

• Formula: C24 H36 B2 Cu2 F8 N12 S6
• Calculated formula: C24 H36 B2 Cu2 F8 N12 S6
• SMILES: [B](F)(F)(F)[F-].C1(NC=CN1C)=[S][Cu]1([S](=C2NC=CN2C)[Cu]([S]=C2NC=CN2C)([S]1=C1NC=CN1C)[S]=C1NC=CN1C)[S]=C1NC=CN1C.[B](F)(F)(F)[F-]
• 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: 14.4704 ± 0.0017 Å
• b: 15.7849 ± 0.0017 Å
• c: 8.3677 ± 0.001 Å
• α: 90°
• β: 94.269 ± 0.004°
• γ: 90°
• Cell volume: 1906 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0242
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No