Information card for entry 4324568

Structure parameters

• Chemical name: tris(3-mercapto-6-tert-butyl-pyridazin-2-yl)borato-chloro-cobalt(I) dichloromethane solvate (1:2)
• Formula: C26 H37 B Cl5 Co N6 S3
• Calculated formula: C26 H37 B Cl5 Co N6 S3
• SMILES: [Co]123(Cl)[B](n4nc(ccc4=[S]1)C(C)(C)C)(n1nc(ccc1=[S]2)C(C)(C)C)n1nc(ccc1=[S]3)C(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Novel Pyridazine Based Scorpionate Ligands in Cobalt and Nickel Boratrane Compounds
• Authors of publication: Gernot Nuss; Gerald Saischek; Manuel Volpe; Karl Gatterer; Ferdinand Belaj; Nadia C. Mösch-Zanetti
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1991 - 2001
• a: 9.6463 ± 0.0005 Å
• b: 22.9979 ± 0.0012 Å
• c: 16.2353 ± 0.0008 Å
• α: 90°
• β: 92.323 ± 0.002°
• γ: 90°
• Cell volume: 3598.8 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No