Information card for entry 4030107

Structure parameters

• Formula: C12 H6 N4 S3
• Calculated formula: C12 H6 N4 S3
• SMILES: c1cnc(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: 6.9401 ± 0.0003 Å
• b: 11.7725 ± 0.0006 Å
• c: 14.9488 ± 0.0006 Å
• α: 90°
• β: 102.77 ± 0.002°
• γ: 90°
• Cell volume: 1191.14 ± 0.09 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: 0.05
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No