Information card for entry 7037422

Structure parameters

• Formula: C31 H16 B Cu F12 N6 O
• Calculated formula: C31 H16 B Cu F12 N6 O
• SMILES: [BH]12n3c(cc([n]3[Cu](C#[O])([n]3c(cc(n13)c1ccc(F)cc1)C(F)(F)F)[n]1c(cc(n21)c1ccc(F)cc1)C(F)(F)F)C(F)(F)F)c1ccc(F)cc1
• 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: 13.98309 ± 0.00014 Å
• b: 13.98309 ± 0.00014 Å
• c: 29.4298 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4983.38 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0202
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No