Information card for entry 4324566

Structure parameters

• Formula: C25 H37 B Cl N6 Ni O S3
• Calculated formula: C25 H37 B Cl N6 Ni O S3
• SMILES: [Ni]123(Cl)[S]=c4n([B]3(n3nc(ccc3=[S]1)C(C)(C)C)n1nc(C(C)(C)C)ccc1=[S]2)nc(C(C)(C)C)cc4.OC
• 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: 9.421 ± 0.002 Å
• b: 12.321 ± 0.002 Å
• c: 14.167 ± 0.003 Å
• α: 105.777 ± 0.007°
• β: 99.126 ± 0.009°
• γ: 95.234 ± 0.007°
• Cell volume: 1546.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No