Information card for entry 4120130

Structure parameters

• Chemical name: 2,3,4,5-Tetra[2-(5-methyl)thiazolyl]thiophene
• Formula: C20 H16 N4 S5
• Calculated formula: C20 H16 N4 S5
• SMILES: c1(c2c(c3ncc(s3)C)sc(c3ncc(s3)C)c2c2ncc(C)s2)ncc(s1)C
• Title of publication: Distinct Responses to Mechanical Grinding and Hydrostatic Pressure in Luminescent Chromism of Tetrathiazolylthiophene
• Authors of publication: Kazuhiko Nagura; Shohei Saito; Hitoshi Yusa; Hiroshi Yamawaki; Hiroshi Fujihisa; Hiroyasu Sato; Yuichi Shimoikeda; Shigehiro Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10322 - 10325
• a: 11.4024 ± 0.0019 Å
• b: 18.039 ± 0.003 Å
• c: 10.8795 ± 0.0018 Å
• α: 90°
• β: 108.484 ± 0.0017°
• γ: 90°
• Cell volume: 2122.3 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No