Information card for entry 7037425

Structure parameters

• Formula: C66 H36 B2 F36 N12 Na2 O2
• Calculated formula: C66 H36 B2 F36 N12 Na2 O2
• SMILES: [Na]123([n]4n([BH](n5[n]1c(cc5c1ccc(cc1)C(F)(F)F)C(F)(F)F)n1[n]2c(cc1c1ccc(cc1)C(F)(F)F)C(F)(F)F)c(cc4C(F)(F)F)c1ccc(cc1)C(F)(F)F)[OH2][Na]12([n]4n([BH](n5[n]1c(cc5c1ccc(cc1)C(F)(F)F)C(F)(F)F)n1[n]2c(cc1c1ccc(cc1)C(F)(F)F)C(F)(F)F)c(cc4C(F)(F)F)c1ccc(cc1)C(F)(F)F)[OH2]3
• 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: 11.2747 ± 0.0002 Å
• b: 12.5762 ± 0.0003 Å
• c: 14.4865 ± 0.0003 Å
• α: 109.484 ± 0.002°
• β: 104.948 ± 0.002°
• γ: 102.991 ± 0.002°
• Cell volume: 1758.61 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No