Information card for entry 7018749

Structure parameters

• Formula: C62 H54 Cu2 I2 N8 P2 S2
• Calculated formula: C62 H54 Cu2 I2 N8 P2 S2
• SMILES: I[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S](=C(N)N/N=C(\c2ccccn2)c2ccccc2)[Cu](I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]1=C(N)N/N=C(c1ccccn1)/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: 11.7052 ± 0.0006 Å
• b: 12.3415 ± 0.0004 Å
• c: 13.1671 ± 0.0005 Å
• α: 62.76 ± 0.004°
• β: 64.62 ± 0.004°
• γ: 67.984 ± 0.004°
• Cell volume: 1489.66 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0802
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No