Information card for entry 4326644

Structure parameters

• Formula: C37 H31 B Cu F4 N4 P S
• Calculated formula: C37 H31 B Cu F4 N4 P S
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2n(ccc2)C(n2[n]1ccc2)c1ccccc1Sc1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Structural Variability in Ag(I) and Cu(I) Coordination Polymers with Thioether-Functionalized Bis(pyrazolyl)methane Ligands
• Authors of publication: Irene Bassanetti; Luciano Marchiò
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10786 - 10797
• a: 13.953 ± 0.004 Å
• b: 15.533 ± 0.004 Å
• c: 16.86 ± 0.005 Å
• α: 90°
• β: 106.95 ± 0.01°
• γ: 90°
• Cell volume: 3495.4 ± 1.7 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1385
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.775
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No