Information card for entry 4324570

Structure parameters

• Formula: C32 H44 B Co N8 S4
• Calculated formula: C32 H44 B Co N8 S4
• SMILES: [Co]1234([S]=c5n(nc(cc5)C(C)(C)C)[B]4(n4nc(ccc4=[S]1)C(C)(C)C)n1nc(ccc1=[S]2)C(C)(C)C)Sc1[n]3nc(cc1)C(C)(C)C
• 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: 15.5146 ± 0.0005 Å
• b: 23.9519 ± 0.0008 Å
• c: 9.9032 ± 0.0003 Å
• α: 90°
• β: 105.385 ± 0.001°
• γ: 90°
• Cell volume: 3548.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No