Information card for entry 4316712

Structure parameters

• Formula: C21 H30 B Cu F4 N8 S
• Calculated formula: C21 H30 B Cu F4 N8 S
• SMILES: [Cu]12([S]=c3n(C)ccn3C)[n]3n(c(cc3C)C)C(n3[n]2c(C)cc3C)n2[n]1c(C)cc2C.[B](F)(F)(F)[F-]
• Title of publication: Probing the Antioxidant Action of Selenium and Sulfur Using Cu(I)-Chalcogenone Tris(pyrazolyl)methane and -borate Complexes
• Authors of publication: Martin M. Kimani; Julia L. Brumaghim; Don VanDerveer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9200 - 9211
• a: 12.248 ± 0.002 Å
• b: 16.233 ± 0.003 Å
• c: 12.914 ± 0.003 Å
• α: 90°
• β: 93.41 ± 0.03°
• γ: 90°
• Cell volume: 2563 ± 0.9 ų
• Cell temperature: 163.15 K
• Ambient diffraction temperature: 163.15 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: 0.0557
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No