Information card for entry 4307086

Structure parameters

• Formula: C60 H62 Cu2 N4 S2
• Calculated formula: C60 H62 Cu2 N4 S2
• SMILES: Cc1c([N]2=Cc3ccccc3N([Cu]32[S]2[S]3[Cu]32[N](c2c(cccc2C)C)=Cc2ccccc2N3c2c(cccc2C)C)c2c(C)cccc2C)c(ccc1)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 16.0272 ± 0.0018 Å
• b: 15.9956 ± 0.0018 Å
• c: 20.072 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5145.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No