Information card for entry 7018748

Structure parameters

• Formula: C13 H11 Cu I N4 S
• Calculated formula: C13 H11 Cu I N4 S
• SMILES: c1cccc2C(c3ccccc3)=[N]3[Cu](I)([n]12)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: 11.1959 ± 0.0014 Å
• b: 22.689 ± 0.003 Å
• c: 11.9788 ± 0.0015 Å
• α: 90°
• β: 104.885 ± 0.002°
• γ: 90°
• Cell volume: 2940.8 ± 0.7 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: 0.0409
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No