Information card for entry 4131896

Structure parameters

• Formula: C17 H9 N2 S2
• Calculated formula: C17 H9 N2 S2
• SMILES: S1S[N]C(=N1)c1c2ccc3c4c2c(cc1)ccc4ccc3
• Title of publication: Multifunctional Dithiadiazolyl Radicals: Fluorescence, Electroluminescence, and Photoconducting Behavior in Pyren-1'-yl-dithiadiazolyl.
• Authors of publication: Beldjoudi, Yassine; Nascimento, Mitchell A.; Cho, Yong Joo; Yu, Hyeonghwa; Aziz, Hany; Tonouchi, Daiki; Eguchi, Keitaro; Matsushita, Michio M.; Awaga, Kunio; Osorio-Roman, Igor; Constantinides, Christos P.; Rawson, Jeremy M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6260 - 6270
• a: 7.3514 ± 0.0002 Å
• b: 8.0601 ± 0.0002 Å
• c: 21.3723 ± 0.0005 Å
• α: 90°
• β: 94.7647 ± 0.0013°
• γ: 90°
• Cell volume: 1262 ± 0.06 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No