Information card for entry 4311345

Structure parameters

• Formula: C80 H82 Cu2 F12 N6 O4 P6
• Calculated formula: C80 H82 Cu2 F12 N6 O4 P6
• SMILES: C1[P](c2ccccc2)([Cu]([N]#CC)([N]#CC)[P](CCOc2ccc(cc2)OCC[P](c2ccccc2)(c2ccccc2)[Cu]([N]#CC)([N]#CC)[P](CCOc2ccc(OC1)cc2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].CC#N.[P](F)(F)(F)(F)(F)[F-].CC#N
• 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: 13.1577 ± 0.0009 Å
• b: 13.1576 ± 0.001 Å
• c: 13.3052 ± 0.001 Å
• α: 64.871 ± 0.001°
• β: 83.773 ± 0.001°
• γ: 79.858 ± 0.001°
• Cell volume: 2051.4 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No