Information card for entry 4321424

Structure parameters

• Formula: C20 H24 B Cu F4 N4 S2
• Calculated formula: C20 H24 B Cu F4 N4 S2
• SMILES: [B](F)(F)(F)[F-].[S]1([Cu]2([S](Cc3[n]2c2c(cccc2)n3C)C)[n]2c3c(cccc3)n(C)c2C1)C
• Title of publication: Crucial Role of Cu-S Bonding for Structural Changes Accompanying the Reversible CuI/CuII Transition in an Unrestrained Cu(N^S)2 Coordination Arrangement. An Experimental and DFT Study
• Authors of publication: Markus Albrecht; Klaus Hübler; Stanislav Zalis; Wolfgang Kaim
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4731 - 4734
• a: 18.91 ± 0.002 Å
• b: 10.0519 ± 0.0011 Å
• c: 12.8339 ± 0.0012 Å
• α: 90°
• β: 110.301 ± 0.007°
• γ: 90°
• Cell volume: 2288 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No