Information card for entry 2018026

Structure parameters

• Chemical name: bis(μ-2-{5-[(pyridin-4-ylmethyl)sulfanyl]-1,3,4-oxadiazol- 2-yl}phenolato)bis[(acetylacetonato)copper(II)]
• Formula: C38 H34 Cu2 N6 O8 S2
• Calculated formula: C38 H34 Cu2 N6 O8 S2
• SMILES: c12ccccc1c1[n]3[Cu]4([O]=C(C=C(O4)C)C)(O2)[n]2ccc(CSc4n[n]5c(c6c(cccc6)O[Cu]65([n]5ccc(CSc(n3)o1)cc5)[O]=C(C=C(O6)C)C)o4)cc2
• Title of publication: Bis(μ-2-{5-[(pyridin-4-ylmethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}phenolato)bis[(acetylacetonato)copper(II)]: a novel binuclear metallocycle
• Authors of publication: Xiao, Jing; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m90 - m92
• a: 9.934 ± 0.002 Å
• b: 10.069 ± 0.002 Å
• c: 11.627 ± 0.002 Å
• α: 68.146 ± 0.003°
• β: 88.758 ± 0.003°
• γ: 62.741 ± 0.003°
• Cell volume: 943.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes