Information card for entry 4333119

Structure parameters

• Formula: C49 H44 Cu2 F12 N6 O5 P2
• Calculated formula: C49 H44 Cu2 F12 N6 O5 P2
• SMILES: c1(ccccc1)[C@@H]1COC2c3cccc4C5=[N]([C@@H](CO5)c5ccccc5)[Cu]56([Cu]([N]1=2)[N]1[C@H](c2ccccc2)COC=1c1cccc(C2=[N]6[C@@H](CO2)c2ccccc2)[n]51)[n]34.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(C)(C)=O
• Title of publication: Tetra-, Di-, and Mononuclear Copper(I) Complexes Containing (S,S)-iPr-pybox and (R,R)-Ph-pybox Ligands
• Authors of publication: Díez, Josefina; Gamasa, M. Pilar; Panera, María
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10043 - 10045
• a: 12.0991 ± 0.0004 Å
• b: 16.7041 ± 0.0006 Å
• c: 13.6704 ± 0.0004 Å
• α: 90°
• β: 113.575 ± 0.002°
• γ: 90°
• Cell volume: 2532.26 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No