Information card for entry 4347674

Structure parameters

• Common name: (2,2',2"-boranetriyltris(6-tert-butyl-4-methylpyrida- zine-3(2H)-thione))-chloro-copper(I) trichloromethane solvate (1:2)
• Chemical name: (2,2',2"-boranetriyltris(6-tert-butyl-4-methylpyrida- zine-3(2H)-thione))-chloro-copper(I) trichloromethane solvate (1:2)
• Formula: C29 H41 B Cl7 Cu N6 S3
• Calculated formula: C29 H41 B Cl7 Cu N6 S3
• SMILES: [Cu]123(Cl)[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)Cl.C(Cl)(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: 9.7437 ± 0.0004 Å
• b: 22.9874 ± 0.0009 Å
• c: 18.5472 ± 0.0007 Å
• α: 90°
• β: 99.4121 ± 0.0013°
• γ: 90°
• Cell volume: 4098.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No