Information card for entry 4060978

Structure parameters

• Common name: Complex 4
• Formula: C8 H17 Br2 Cu N S2
• Calculated formula: C8 H17 Br2 Cu N S2
• SMILES: [Cu]1(Br)(Br)[S]2CCN(CC[S]1CCC2)C
• Title of publication: Copper Complexes with N-Alkylated NS~2~-Macrocyclic Ligands: Synthesis, Characterization, and Capabilities as Aziridination Precatalysts
• Authors of publication: Conry ,Rebecca R.; Tipton, A. Alex; Striejewske, William S.; Erkizia, Edurne; Malwitz, Mark A.; Caffaratti, Angela; Natkin, Jonathan A.
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Journal issue: 22
• Pages of publication: 5210 - 5218
• a: 7.7942 ± 0.0006 Å
• b: 12.6656 ± 0.0014 Å
• c: 13.8021 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1362.5 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0775
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No