Information card for entry 7714233

Structure parameters

• Formula: C19 H18 F6 N2 S
• Calculated formula: C19 H18 F6 N2 S
• Title of publication: Interplay between anti-anti and syn-anti conformation of thiourea modulating ON-OFF catalysis
• Authors of publication: Benny, Renitta; De, Soumen
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.3638 ± 0.0013 Å
• b: 28.079 ± 0.004 Å
• c: 8.3943 ± 0.0013 Å
• α: 90°
• β: 103.956 ± 0.005°
• γ: 90°
• Cell volume: 1913.2 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No