Information card for entry 7018751

Structure parameters

• Formula: C62 H54 Br2 Cu2 N8 P2 S2
• Calculated formula: C62 H54 Br2 Cu2 N8 P2 S2
• SMILES: [P]([Cu]1([S](=C(N)N/N=C(/c2ccccc2)c2ccccn2)[Cu]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([S]1=C(N)N/N=C(\c1ccccn1)c1ccccc1)Br)Br)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.8176 ± 0.0018 Å
• b: 12.2666 ± 0.0017 Å
• c: 12.9683 ± 0.0019 Å
• α: 61.805 ± 0.015°
• β: 65.714 ± 0.014°
• γ: 67.653 ± 0.014°
• Cell volume: 1469.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No