Information card for entry 4347673

Structure parameters

• Common name: catena-{tri-acetonitrile-di(mu2-aqua)-bis[mu2-hydrido-2,2',2''-boranetri- yltris(6-tert-butylpyridazine-3(2H)-thione)]-di-potassium} acetonitrile solvate (1:1)
• Chemical name: catena-{tri-acetonitrile-di(mu2-aqua)-bis[mu2-hydrido-2,2',2''-boranetri- yltris(6-tert-butylpyridazine-3(2H)-thione)]-di-potassium} acetonitrile solvate (1:1)
• Formula: C62 H96 B2 K2 N16 O2 S6
• Calculated formula: C62 H96 B2 K2 N16 O2 S6
• 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: 10.1685 ± 0.0005 Å
• b: 19.1118 ± 0.0011 Å
• c: 21.4271 ± 0.0011 Å
• α: 73.3783 ± 0.0016°
• β: 79.7478 ± 0.0014°
• γ: 74.8793 ± 0.0017°
• Cell volume: 3827.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No