Information card for entry 7010830

Structure parameters

• Formula: C38 H34 Br2 Cu2 N2 S4
• Calculated formula: C38 H34 Br2 Cu2 N2 S4
• SMILES: C1c2[n](c(CSc3ccccc3)ccc2)[Cu]23([S]1c1ccccc1)[Br][Cu]13([n]3c(CSc4ccccc4)cccc3C[S]1c1ccccc1)[Br]2
• 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: 10.035 ± 0.002 Å
• b: 13.133 ± 0.006 Å
• c: 7.866 ± 0.002 Å
• α: 105.25 ± 0.03°
• β: 96.69 ± 0.02°
• γ: 106.58 ± 0.03°
• Cell volume: 937.8 ± 0.6 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 150.1 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: 0.0819
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No