Information card for entry 7159984

Structure parameters

• Formula: C17 H12 N2 S3
• Calculated formula: C17 H12 N2 S3
• Title of publication: Formation of Chalcogen-Bonding Interactions and their Role in the Trans–Trans Conformation of Thiourea
• Authors of publication: Inoue, Takumi; Morita, Nami; Amijima, Yui; Sakai, Rika; Hamada, Shohei; Nakamura, Seikou; Kobayashi, Yusuke; Furuta, Takumi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 5.6055 ± 0.0001 Å
• b: 7.638 ± 0.0001 Å
• c: 34.102 ± 0.0006 Å
• α: 90°
• β: 91.472 ± 0.002°
• γ: 90°
• Cell volume: 1459.59 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No