Information card for entry 7160985

Structure parameters

• Formula: C16 H11 N S3
• Calculated formula: C16 H11 N S3
• Title of publication: Base-promoted decarboxylative condensation of cinnamonitriles and phenylacetic acids with sulfur: direct access to azatrithiapentalenes.
• Authors of publication: Chu, Ngoc Lan; Tran, Quang Huy; Tran, Quynh Trang; Bui, Thai Thanh Thu; Mac, Dinh Hung; Ngo, Quoc Anh; Pham, Quoc Nghi; Nguyen, Le Anh; Retailleau, Pascal; Nguyen, Thanh Binh
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• Journal volume: 24
• Journal issue: 7
• Pages of publication: 1424 - 1427
• a: 27.8169 ± 0.001 Å
• b: 12.6863 ± 0.0006 Å
• c: 3.9186 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1382.85 ± 0.11 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0449
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No