Information card for entry 4324569

Structure parameters

• Formula: C16.5 H25 B K N6 O3 S3
• Calculated formula: C15 H16 B K N6 O1.5 S3
• SMILES: [BH](n1c(=S)ccc(C)n1)(n1c(=S)ccc(C)n1)n1c(=S)ccc(C)n1.[K+].O.O
• 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: 13.7045 ± 0.0007 Å
• b: 13.7045 ± 0.0007 Å
• c: 45.762 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7443.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No