Information card for entry 7033401

Structure parameters

• Formula: C50 H40 Cu2 N12 O6 S4
• Calculated formula: C50 H40 Cu2 N12 O6 S4
• SMILES: c1cccc2C3=Nc4c(S(N3[Cu]35([n]12)[n]1ccccc1C1N3c2c(cccc2)S(N=1)=[O][Cu]12([n]3ccccc3C3=Nc6c(cccc6)S(N13)=O)[n]1ccccc1C1=NS(c3c(N21)cccc3)=[O]5)=O)cccc4.OC.OC
• Title of publication: Copper-promoted aerial oxidation of benzothiadiazines: access to benzothiadiazine S-oxide heterocycles.
• Authors of publication: Clark, Ewan R.; Hayward, John J.; Leontowicz, Bryce J.; Anwar, Muhammad U.; Pilkington, Melanie; Rawson, Jeremy M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 5
• Pages of publication: 2071 - 2074
• a: 8.9974 ± 0.0018 Å
• b: 10.434 ± 0.002 Å
• c: 14.204 ± 0.003 Å
• α: 75.65 ± 0.03°
• β: 88.65 ± 0.03°
• γ: 68.44 ± 0.03°
• Cell volume: 1198.1 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No