Information card for entry 4307082

Structure parameters

• Common name: 05031
• Formula: C58 H66 Cu2 N4 S2
• Calculated formula: C58 H66 Cu2 N4 S2
• SMILES: c1(c(cccc1CC)CC)[N]1=CC(=CN(c2c(cccc2CC)CC)[Cu]21[S]1[S]2[Cu]21[N](c1c(cccc1CC)CC)=CC(=CN2c1c(cccc1CC)CC)c1ccccc1)c1ccccc1
• Title of publication: Ligand Structural Effects on Cu2S2 Bonding and Reactivity in Side-On Disulfido-Bridged Dicopper Complexes
• Authors of publication: Eric C. Brown; Itsik Bar-Nahum; John T. York; Nermeen W. Aboelella; William B. Tolman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 486 - 496
• a: 12.857 ± 0.005 Å
• b: 8.352 ± 0.003 Å
• c: 24.115 ± 0.009 Å
• α: 90°
• β: 94.563 ± 0.007°
• γ: 90°
• Cell volume: 2581.3 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No