Information card for entry 4307088

Structure parameters

• Common name: 06055s
• Formula: C64 H82 Cu2 N4 S2
• Calculated formula: C64 H82 Cu2 N4 S2
• SMILES: c12ccccc1N(c1c(cccc1C(C)C)C(C)C)[Cu]1([N](=C2C)c2c(cccc2C(C)C)C(C)C)[S]2[S]1[Cu]12[N](c2c(cccc2)C(C)=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)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: 19.927 ± 0.003 Å
• b: 19.811 ± 0.003 Å
• c: 17.578 ± 0.003 Å
• α: 90°
• β: 104.346 ± 0.003°
• γ: 90°
• Cell volume: 6722.9 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No