Information card for entry 4513074

Structure parameters

• Formula: C9 H7 N S2
• Calculated formula: C9 H7 N S2
• SMILES: S=C1SC=C(N1)c1ccccc1
• Title of publication: Solid-State Investigation of Polymorphism and Tautomerism of Phenylthiazole-thione: A Combined Crystallographic, Calorimetric, and Theoretical Survey
• Authors of publication: Carletta, Andrea; Meinguet, Céline; Wouters, Johan; Tilborg, Anaëlle
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2461
• a: 34.675 ± 0.003 Å
• b: 34.675 ± 0.003 Å
• c: 4.095 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4264 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No