Information card for entry 4112279

Structure parameters

• Formula: C40 H52 Cu2 N2 S4
• Calculated formula: C40 H52 Cu2 N2 S4
• SMILES: [Cu]1234[Cu]56([N]1(c1c([S]5C(C)(C)C)cccc1)c1c([S]3C(C)(C)C)cccc1)[N]2(c1c([S]4C(C)(C)C)cccc1)c1c([S]6C(C)(C)C)cccc1
• Title of publication: Amido-Bridged Cu2N2 Diamond Cores that Minimize Structural Reorganization and Facilitate Reversible Redox Behavior between a Cu1Cu1 and a Class III Delocalized Cu1.5Cu1.5 Species
• Authors of publication: Seth B. Harkins; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 2885 - 2893
• a: 10.2263 ± 0.0009 Å
• b: 10.6226 ± 0.0009 Å
• c: 19.4884 ± 0.0017 Å
• α: 94.017 ± 0.002°
• β: 90.634 ± 0.002°
• γ: 107.305 ± 0.001°
• Cell volume: 2015.1 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.464
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No