Information card for entry 4311344

Structure parameters

• Formula: C70 H60 Cl4 Cu2 F20 P6 S4
• Calculated formula: C70 H60 Cl4 Cu2 F20 P6 S4
• SMILES: C1C[P](c2ccccc2)(c2ccccc2)[Cu]23[P](CC[S]3c3c(c(c(c(c3F)F)[S]3CC[P](c4ccccc4)(c4ccccc4)[Cu]43[P](CC[S]4c3c(c(c([S]12)c(F)c3F)F)F)(c1ccccc1)c1ccccc1)F)F)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Binuclear Copper(I) Macrocycles Synthesized via the Weak-Link Approach
• Authors of publication: Martin S. Masar; Chad A. Mirkin; Charlotte L. Stern; Lev N. Zakharov; Arnold L. Rheingold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4693 - 4701
• a: 12.1702 ± 0.0007 Å
• b: 27.8425 ± 0.0016 Å
• c: 11.7041 ± 0.0007 Å
• α: 90°
• β: 106.966 ± 0.001°
• γ: 90°
• Cell volume: 3793.3 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No