Information card for entry 7246964

Structure parameters

• Chemical name: 1C
• Formula: C5 H3 Br O S
• Calculated formula: C5 H3 Br O S
• SMILES: Brc1cc(sc1)C=O
• 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: 4.1013 ± 0.0002 Å
• b: 8.5014 ± 0.0003 Å
• c: 17.1726 ± 0.0006 Å
• α: 90°
• β: 90.856 ± 0.002°
• γ: 90°
• Cell volume: 598.69 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0295
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No