Information card for entry 4120128

Structure parameters

• Formula: C16 H8 N4 S5
• Calculated formula: C16 H8 N4 S5
• SMILES: s1c(c(c(c1c1sccn1)c1sccn1)c1sccn1)c1nccs1
• 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: 11.182 ± 0.007 Å
• b: 11.741 ± 0.008 Å
• c: 11.941 ± 0.007 Å
• α: 90°
• β: 95.487 ± 0.011°
• γ: 90°
• Cell volume: 1560.5 ± 1.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.2798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No