Information card for entry 7246961

Structure parameters

• Chemical name: 1B
• Formula: C5 H4 O S
• Calculated formula: C5 H4 O S
• SMILES: s1cc(cc1)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: 7.23 ± 0.0004 Å
• b: 7.9881 ± 0.0004 Å
• c: 8.7762 ± 0.0005 Å
• α: 90°
• β: 91.799 ± 0.003°
• γ: 90°
• Cell volume: 506.61 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No