Information card for entry 7010829

Structure parameters

• Formula: C38 H34 Cl2 Cu2 N2 S4
• Calculated formula: C38 H34 Cl2 Cu2 N2 S4
• SMILES: C1c2[n](c(CSc3ccccc3)ccc2)[Cu]23([Cl][Cu]43([Cl]2)[n]2c(CSc3ccccc3)cccc2C[S]4c2ccccc2)[S]1c1ccccc1
• Title of publication: Complexes of late transition metals containing the mixed donor ligands 2,6-(RSCH2)2C5H3N (R = Ph, Me): Crystal structures of [{Cu(2,6-(PhSCH2)2C5H3N)(µ-X)}2] (X = Cl, Br) and [Ni(2,6-(PhSCH2)2C5H3N)Br2]
• Authors of publication: Ball, Rachel J.; Genge, Anthony R. J.; Radford, Alison L.; Skelton, Brian W.; Tolhurst, Vicki-Anne; White, Allan H.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 19
• Pages of publication: 2807
• a: 7.8258 ± 0.0005 Å
• b: 9.7175 ± 0.0006 Å
• c: 12.9919 ± 0.0008 Å
• α: 105.981 ± 0.001°
• β: 105.008 ± 0.001°
• γ: 95.913 ± 0.001°
• Cell volume: 901.11 ± 0.1 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.035
• Goodness-of-fit parameter for all reflections: 0.959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No