Information card for entry 4311067

Structure parameters

• Common name: 01182
• Formula: C50 H66 Cu2 N4 S2
• Calculated formula: C50 H66 Cu2 N4 S2
• SMILES: CC1=CC(C)=[N](c2c(cccc2CC)CC)[Cu]2(N1c1c(cccc1CC)CC)[S]1[S]2[Cu]21N(C(=CC(C)=[N]2c1c(cccc1CC)CC)C)c1c(cccc1CC)CC
• Title of publication: A New Class of (μ-η2:η2-Disulfido)dicopper Complexes: Synthesis, Characterization, and Disulfido Exchange
• Authors of publication: Eric C. Brown; Nermeen W. Aboelella; Anne M. Reynolds; Gabriel Aullón; Santiago Alvarez; William B. Tolman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3335 - 3337
• a: 13.7185 ± 0.0009 Å
• b: 11.9484 ± 0.0008 Å
• c: 15.2081 ± 0.001 Å
• α: 90°
• β: 108.831 ± 0.001°
• γ: 90°
• Cell volume: 2359.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No