Information card for entry 7018750

Structure parameters

• Formula: C13 H11 Br Cu N4 S
• Calculated formula: C13 H11 Br Cu N4 S
• SMILES: c1cccc2C(c3ccccc3)=[N]3[Cu]([n]12)(Br)SC(=N3)N
• Title of publication: 2-Benzoylpyridine thiosemicarbazone as a novel reagent for the single pot synthesis of dinuclear Cu(I)-Cu(II) complexes: formation of stable copper(ii)-iodide bonds.
• Authors of publication: Lobana, Tarlok S.; Khanna, Sonia; Butcher, Ray J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 4845 - 4851
• a: 10.9775 ± 0.0012 Å
• b: 22.299 ± 0.002 Å
• c: 11.93 ± 0.0013 Å
• α: 90°
• β: 106.245 ± 0.002°
• γ: 90°
• Cell volume: 2803.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No