Information card for entry 1564939

Structure parameters

• Formula: C19 H14 B Cu F10 N4 O S2
• Calculated formula: C19 H14 B Cu F10 N4 O S2
• SMILES: [Cu]1([n]2n(ccc2S(F)(F)(F)(F)F)[B](n2[n]1c(S(F)(F)(F)(F)F)cc2)(c1ccccc1)c1ccccc1)C#[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: 11.5023 ± 0.0004 Å
• b: 14.7295 ± 0.0005 Å
• c: 15.6519 ± 0.0006 Å
• α: 80.195 ± 0.002°
• β: 74.824 ± 0.002°
• γ: 68.378 ± 0.002°
• Cell volume: 2371.16 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0601
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• 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: No
• Has Fobs: No