Information card for entry 1564940

Structure parameters

• Formula: C21 H14 B Cu F6 N4 O
• Calculated formula: C21 H14 B Cu F6 N4 O
• Title of publication: When SF5 outplays CF3: Effects of pentafluorosulfanyl decorated scorpionates on copper
• Authors of publication: Noonikara Poyil, Anurag; Muñoz-castro, A.; Boretskyi, Andrii; Mykhailiuk, Pavel K.; Dias, Rasika
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.1945 ± 0.0006 Å
• b: 10.2497 ± 0.0006 Å
• c: 12.0937 ± 0.0007 Å
• α: 114.94 ± 0.002°
• β: 91.685 ± 0.003°
• γ: 106.275 ± 0.002°
• Cell volume: 1084 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0412
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No