Information card for entry 4347676

Structure parameters

• Common name: (acetonitrile)-(2,2',2"-boranetriyltris(6-tert-butylpyridazi- ne-3(2H)-thione))-copper(I) triflate
• Chemical name: (acetonitrile)-(2,2',2"-boranetriyltris(6-tert-butylpyridazi- ne-3(2H)-thione))-copper(I) trifluoromethanesulfonate
• Formula: C30 H42 B Cu F3 N7 O3 S4
• Calculated formula: C30 H42 B Cu F3 N7 O3 S4
• SMILES: [Cu]123([B]([n]4nc(cc(c4S1)C)C(C)(C)C)([n]1nc(cc(c1S2)C)C(C)(C)C)[n]1nc(cc(c1S3)C)C(C)(C)C)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Thiopyridazine-Based Copper Boratrane Complexes Demonstrating the Z-type Nature of the Ligand.
• Authors of publication: Holler, Stefan; Tüchler, Michael; Belaj, Ferdinand; Veiros, Luis F.; Kirchner, Karl; Mösch-Zanetti, Nadia C
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 4980 - 4991
• a: 10.0404 ± 0.0005 Å
• b: 13.6851 ± 0.0007 Å
• c: 14.7632 ± 0.0007 Å
• α: 78.4903 ± 0.0013°
• β: 81.8808 ± 0.0014°
• γ: 79.6641 ± 0.0015°
• Cell volume: 1943.74 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No