Information card for entry 4347677

Structure parameters

• Common name: (2,2',2"-boranetriyl-tris(6-tert-butylpyridazine-3(2H)-thione))-(thiocya- nato-N)-copper(I) toluene solvate (2:1)
• Chemical name: (2,2',2"-boranetriyl-tris(6-tert-butylpyridazine-3(2H)-thione))-(thiocya- nato-N)-copper(I) toluene solvate (2:1)
• Formula: C63 H86 B2 Cu2 N14 S8
• Calculated formula: C63 H86 B2 Cu2 N14 S8
• 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: 9.6744 ± 0.0003 Å
• b: 14.0734 ± 0.0005 Å
• c: 14.263 ± 0.0004 Å
• α: 106.093 ± 0.0014°
• β: 93.2862 ± 0.0012°
• γ: 102.747 ± 0.0013°
• Cell volume: 1805.24 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No