Information card for entry 1514483

Structure parameters

• Common name: [Cl2iPr2Cu]2(u-S(CH2)3S)
• Formula: C57 H74 Cl4 Cu2 N4 S2
• Calculated formula: C57 H74 Cl4 Cu2 N4 S2
• 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: 14.073 ± 0.003 Å
• b: 21.02 ± 0.004 Å
• c: 19.083 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5645 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No