Information card for entry 4030108

Structure parameters

• Formula: C12 H6 N4 S3
• Calculated formula: C12 H6 N4 S3
• SMILES: c1ncc(c2c3c(c(cc2)c2cncs2)nsn3)s1
• Title of publication: Synthesis by Direct Arylation of Thiazole-Derivatives: Regioisomer Configurations-Optical Properties Relationship Investigation.
• Authors of publication: Chávez, Patricia; Ngov, Chheng; Frémont, Pierre de; Lévêque, Patrick; Leclerc, Nicolas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10179
• a: 8.274 ± 0.002 Å
• b: 11.141 ± 0.003 Å
• c: 12.659 ± 0.004 Å
• α: 90°
• β: 97.009 ± 0.006°
• γ: 90°
• Cell volume: 1158.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0895
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No