Information card for entry 1514484

Structure parameters

• Common name: [Cl2iPr2Cu]2(u-S(CH2)4S)
• Formula: C58 H76 Cl4 Cu2 N4 S2
• Calculated formula: C58 H76 Cl4 Cu2 N4 S2
• SMILES: [Cu](SCCCCS[Cu]=C1N(C(Cl)=C(Cl)N1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C(Cl)=C(Cl)N1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Three coordinate models for the binuclear CuA electron-transfer site
• Authors of publication: Zhang, Shiyu; Warren, Timothy H.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1786
• a: 52.089 ± 0.01 Å
• b: 8.9421 ± 0.0017 Å
• c: 35.545 ± 0.007 Å
• α: 90°
• β: 129.297 ± 0.002°
• γ: 90°
• Cell volume: 12813 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0921
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No