Information card for entry 4324571

Structure parameters

• Formula: C43 H31 B Cl9 Co N8 S4
• Calculated formula: C42 H30 B Cl6 Co N8 S4
• SMILES: [Co]1234([S]=c5n(nc(cc5)c5ccccc5)[B]4(n4nc(ccc4=[S]1)c1ccccc1)n1nc(ccc1=[S]2)c1ccccc1)Sc1[n]3nc(cc1)c1ccccc1.ClC(Cl)Cl.ClC(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: 13.0774 ± 0.0005 Å
• b: 14.3589 ± 0.0005 Å
• c: 14.3931 ± 0.0005 Å
• α: 99.276 ± 0.002°
• β: 111.687 ± 0.001°
• γ: 95.562 ± 0.002°
• Cell volume: 2442.2 ± 0.16 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: 0.0587
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No