Information card for entry 4112281

Structure parameters

• Formula: C20 H26 Cl Cu N S2
• Calculated formula: C20 H26 Cl Cu N S2
• SMILES: [Cu]12(N(c3c([S]1C(C)(C)C)cccc3)c1c([S]2C(C)(C)C)cccc1)Cl
• 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: 17.0807 ± 0.0013 Å
• b: 12.3173 ± 0.001 Å
• c: 19.5782 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4119 ± 0.6 ų
• Cell temperature: 96 ± 2 K
• Ambient diffraction temperature: 96 ± 2 K
• Number of distinct elements: 6
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No