Information card for entry 7246963

Structure parameters

• Chemical name: 2B
• Formula: C8 H4 F3 N S
• Calculated formula: C8 H4 F3 N S
• SMILES: S=C=Nc1c(cccc1)C(F)(F)F
• Title of publication: Quantitative evaluation of the electronic features involving "nucleophilic-electrophilic" character in the chalcogen sulfur.
• Authors of publication: Mandal, Koushik; Hasija, Avantika; Shukla, Rahul; Hathwar, Venkatesha R.; Chopra, Deepak
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 29
• Pages of publication: 19427 - 19434
• a: 13.2687 ± 0.0004 Å
• b: 7.8122 ± 0.0002 Å
• c: 8.0302 ± 0.0002 Å
• α: 90°
• β: 91.369 ± 0.002°
• γ: 90°
• Cell volume: 832.15 ± 0.04 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: 0.0448
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No