Information card for entry 4344700

Structure parameters

• Formula: C38 H78 Cu2 F6 N6 O8 S2
• Calculated formula: C38 H78 Cu2 F6 N6 O8 S2
• SMILES: C1[N]2(CC[N]3(C(C)(C)C)[Cu]42([O]2[O]4[Cu]452[N]2(CC[N]4(CC[N]5(CC2)C(C)(C)C)C(C)(C)C)C(C)(C)C)[N](C1)(CC3)C(C)(C)C)C(C)(C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Synthesis and Catalytic Reactivity of a Dicopper(II) μ-η(2):η(2)-Peroxo Species Supported by 1,4,7-Tri-tert-butyl-1,4,7-triazacyclononane.
• Authors of publication: Karahalis, Gregory J.; Thangavel, Arumugam; Chica, Bryant; Bacsa, John; Dyer, R. Brian; Scarborough, Christopher C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 1102 - 1107
• a: 10.9185 ± 0.0016 Å
• b: 10.9583 ± 0.0016 Å
• c: 12.4586 ± 0.0018 Å
• α: 70.464 ± 0.002°
• β: 65.2057 ± 0.0019°
• γ: 60.4756 ± 0.0019°
• Cell volume: 1162 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4344699
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No