Information card for entry 7227887

Structure parameters

• Chemical name: 4-(1,3-Dimethyl-1H-indol-2-yl)-2,1,3-benzothiadiazole
• Formula: C16 H13 N3 S
• Calculated formula: C16 H13 N3 S
• SMILES: s1nc2c(c3n(c4ccccc4c3C)C)cccc2n1
• Title of publication: Indolylbenzothiadiazoles with varying substituents on the indole ring: a systematic study on the self-recovering mechanochromic luminescence
• Authors of publication: Ito, Suguru; Taguchi, Tomohiro; Yamada, Takeshi; Ubukata, Takashi; Yamaguchi, Yoshitaka; Asami, Masatoshi
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 28
• Pages of publication: 16953
• a: 8.367 ± 0.003 Å
• b: 8.84 ± 0.003 Å
• c: 10.153 ± 0.003 Å
• α: 80.099 ± 0.013°
• β: 67.01 ± 0.011°
• γ: 82.285 ± 0.014°
• Cell volume: 679.2 ± 0.4 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No