Information card for entry 7035505

Structure parameters

• Chemical name: Bis(3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine)copper(I) tetrafluoroborate
• Formula: C40 H28 B Cu F4 N8
• Calculated formula: C40 H28 B Cu F4 N8
• SMILES: [Cu]12([n]3nc(c(nc3c3[n]1cccc3)c1ccccc1)c1ccccc1)[n]1c(c3nnc(c([n]23)c2ccccc2)c2ccccc2)cccc1.[B](F)(F)(F)[F-]
• Title of publication: Flipping of the coordinated triazine moiety in Cu(i)-L2 and the small electronic factor, κel, for direct outer-sphere cross reactions: syntheses, crystal structures and redox behaviour of copper(ii)/(i)-L2 complexes (L = 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine).
• Authors of publication: Yamada, Atsutoshi; Mabe, Takuya; Yamane, Ryohei; Noda, Kyoko; Wasada, Yuko; Inamo, Masahiko; Ishihara, Koji; Suzuki, Takayoshi; Takagi, Hideo D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 31
• Pages of publication: 13979 - 13990
• a: 10.912 ± 0.003 Å
• b: 12.707 ± 0.003 Å
• c: 14.428 ± 0.003 Å
• α: 68.615 ± 0.004°
• β: 68.335 ± 0.004°
• γ: 75.403 ± 0.004°
• Cell volume: 1715.2 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No