Information card for entry 7037421

Structure parameters

• Formula: C31 H16 B Cl3 Cu F9 N6 O
• Calculated formula: C31 H16 B Cl3 Cu F9 N6 O
• SMILES: [Cu]12(C#[O])[n]3c(cc(c4ccc(Cl)cc4)n3[BH](n3c(cc(C(F)(F)F)[n]13)c1ccc(Cl)cc1)n1c(cc(C(F)(F)F)[n]21)c1ccc(Cl)cc1)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: 26.7585 ± 0.0002 Å
• b: 15.10355 ± 0.00013 Å
• c: 17.2707 ± 0.00015 Å
• α: 90°
• β: 108.806 ± 0.0009°
• γ: 90°
• Cell volume: 6607.32 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No