Information card for entry 4513073

Structure parameters

• Common name: C33 Polymorph I
• Formula: C9 H7 N S2
• Calculated formula: C9 H7 N S2
• SMILES: S1C(=S)NC(c2ccccc2)=C1
• 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: 6.2423 ± 0.0002 Å
• b: 11.5747 ± 0.0003 Å
• c: 12.7785 ± 0.0004 Å
• α: 90°
• β: 101.78 ± 0.003°
• γ: 90°
• Cell volume: 903.84 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0307
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No