Information card for entry 4347680

Structure parameters

• Common name: (2,2',2"-boranetriyl-tris(6-tert-butylpyridazine-3(2H)-thione))-(thiocya- nato-N)-copper(I) dichloromethane solvate (1:1)
• Chemical name: (2,2',2"-boranetriyl-tris(6-tert-butylpyridazine-3(2H)-thione))-(thiocya- nato-N)-copper(I) dichloromethane solvate (1:1)
• Formula: C29 H41 B Cl2 Cu N7 S4
• Calculated formula: C29 H41 B Cl2 Cu N7 S4
• SMILES: [Cu]123(N=C=S)[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.C(Cl)Cl
• 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: 18.217 ± 0.0007 Å
• b: 14.396 ± 0.0006 Å
• c: 29.2559 ± 0.0013 Å
• α: 90°
• β: 107.35 ± 0.0011°
• γ: 90°
• Cell volume: 7323.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No