Information card for entry 2311507

Structure parameters

• Chemical name: Bis(μ~2~-4-bromo-2-[({2-[({2-[(5-bromo-2-oxidobenzylidene)amino]ethyl}sulfanyl)sulfonyl]ethyl}imino)methyl]phenolato)dicopper(II) dimethylformamide disolvate
• Formula: C42 H46 Br4 Cu2 N6 O10 S4
• Calculated formula: C42 H46 Br4 Cu2 N6 O10 S4
• SMILES: N(C)(C=O)C.Brc1ccc2c(c1)C=[N]1[Cu]3([N](=Cc4c(O3)ccc(Br)c4)CCS(=O)(=O)SCC[N]3=Cc4c(ccc(c4)Br)O[Cu]43[N](=Cc3c(O4)ccc(Br)c3)CCS(=O)(=O)SCC1)O2.CN(C=O)C
• Title of publication: Crystal structure of bis(μ₂-4-bromo-2-[({2-[({2-[(5-bromo-2-oxidobenzylidene)amino]ethyl}sulfanyl)sulfonyl]ethyl}imino)methyl]phenolato)dicopper(II) dimethylformamide disolvate.
• Authors of publication: Rusanova, Julia A.; Bederak, Dmytro
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1797 - 1800
• a: 10.914 ± 0.0004 Å
• b: 12.1104 ± 0.0005 Å
• c: 12.2394 ± 0.0005 Å
• α: 95.62 ± 0.002°
• β: 116.098 ± 0.002°
• γ: 114.545 ± 0.002°
• Cell volume: 1241.05 ± 0.1 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No