Information card for entry 7033395

Structure parameters

• Formula: C26 H24 Cu2 N4 O3 S2
• Calculated formula: C26 H24 Cu2 N4 O3 S2
• SMILES: [Cu]123[N](=Cc4c5[S]1[Cu]1(Oc6c([N]1=Cc5cc(c4)C)cccc6)([n]1n3ccc1)[O]=S(C)C)c1c(O2)cccc1
• Title of publication: The structure, magnetism and EPR spectra of a (μ-thiophenolato)(μ-pyrazolato-N,N') double bridged dicopper(ii) complex.
• Authors of publication: Khadir, Narjes; Boghaei, Davar M.; Assoud, Abdeljalil; Nascimento, Otaciro R.; Nicotina, Amanda; Ghivelder, Luis; Calvo, Rafael
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 5
• Pages of publication: 2431 - 2438
• a: 6.9313 ± 0.0002 Å
• b: 14.7303 ± 0.0005 Å
• c: 24.8075 ± 0.0007 Å
• α: 90°
• β: 94.823 ± 0.002°
• γ: 90°
• Cell volume: 2523.88 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0906
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No