Information card for entry 2311559

Structure parameters

• Chemical name: Bis{μ-2,2'-[(3,4-dithiahexane-1,6-diyl)bis(nitrilomethanylylidene)]bis(4-bromophenolato)-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}dicopper(II)
• Formula: C36 H32 Br4 Cu2 N4 O4 S4
• Calculated formula: C36 H32 Br4 Cu2 N4 O4 S4
• SMILES: Brc1cc2C=[N]3[Cu]4([N](=Cc5c(ccc(c5)Br)O4)CCSSCC[N]4[Cu]5([N](=Cc6c(ccc(c6)Br)O5)CCSSCC3)Oc3ccc(cc3C=4)Br)Oc2cc1
• Title of publication: Bis{μ-2,2'-[(3,4-di-thia-hexane-1,6-di-yl)bis-(nitrilo-methanylyl-idene)]bis-(4-bromo-phenolato)-κ⁴<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}dicopper(II).
• Authors of publication: Rusanova, Julia A.; Bederak, Dmytro; Kokozay, Vladimir N.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 1
• Pages of publication: 38 - 40
• a: 12.3596 ± 0.0005 Å
• b: 8.3442 ± 0.0003 Å
• c: 19.5002 ± 0.0007 Å
• α: 90°
• β: 95.156 ± 0.002°
• γ: 90°
• Cell volume: 2002.94 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No