Information card for entry 7037418

Structure parameters

• Formula: C32 H20 B Cu F12 N6
• Calculated formula: C32 H20 B Cu F12 N6
• SMILES: [Cu]123([CH2]=[CH2]1)[n]1c(cc(c4ccc(cc4)F)n1[BH](n1c(cc(C(F)(F)F)[n]21)c1ccc(cc1)F)n1c(cc(C(F)(F)F)[n]31)c1ccc(cc1)F)C(F)(F)F
• Title of publication: Highly tunable fluorinated trispyrazolylborates [HB(3-CF3-5-{4-RPh}pz)3](-) (R = NO2, CF3, Cl, F, H, OMe and NMe2) and their copper(i) complexes.
• Authors of publication: van Dijkman, Thomas F.; Siegler, Maxime A.; Bouwman, Elisabeth
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 21109 - 21123
• a: 10.98962 ± 0.0001 Å
• b: 13.10766 ± 0.0001 Å
• c: 21.50728 ± 0.00016 Å
• α: 90°
• β: 91.0237 ± 0.0007°
• γ: 90°
• Cell volume: 3097.59 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0318
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No