Information card for entry 1564937

Structure parameters

• Formula: C20 H18 B Cu F10 N4 S2
• Calculated formula: C20 H18 B Cu F10 N4 S2
• SMILES: [Cu]12([n]3n(ccc3S(F)(F)(F)(F)F)[B](n3[n]1c(S(F)(F)(F)(F)F)cc3)(c1ccccc1)c1ccccc1)[CH2]=[CH2]2
• 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: 11.6035 ± 0.0008 Å
• b: 14.7339 ± 0.0011 Å
• c: 15.7485 ± 0.0011 Å
• α: 80.164 ± 0.001°
• β: 76.255 ± 0.001°
• γ: 68.386 ± 0.001°
• Cell volume: 2421.1 ± 0.3 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: 0.0346
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No