Information card for entry 1556663

Structure parameters

• Common name: bromo-(6-tert-butyl-4-methyl-3(2H)-pyridazine-thionato-S)-[hydri- do-tris(6-tert-butyl-4-methyl-3(2H)-pyridazine-thionato-H,S,S')-borate]-zinc
• Chemical name: bromo-(6-tert-butyl-4-methyl-3(2H)-pyridazine-thionato-S)-[hydri- do-tris(6-tert-butyl-4-methyl-3(2H)-pyridazine-thionato-H,S,S')-borate]-zinc
• Formula: C36 H54 B Br N8 S4 Zn
• Calculated formula: C36 H54 B Br N8 S4 Zn
• SMILES: [Zn]12(Br)([H][B](n3nc(cc(c3=[S]1)C)C(C)(C)C)(n1nc(cc(c1=[S]2)C)C(C)(C)C)n1nc(cc(c1=S)C)C(C)(C)C)[S]=c1[nH]nc(cc1C)C(C)(C)C
• Title of publication: Mono- and Hexanuclear Zinc Halide Complexes with Soft Thiopyridazine Based Scorpionate Ligands
• Authors of publication: Tuchler, M.; Rambock, M.; Glanzer, S.; Zangger, K.; Belaj, F.; Mosch-Zanetti, N.C.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 24
• a: 16.6456 ± 0.0019 Å
• b: 16.9851 ± 0.0019 Å
• c: 34.357 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9713.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No