Information card for entry 7227891

Structure parameters

• Chemical name: 2-(2,1,3-Benzothiadiazol-4-yl)-3-methyl-1H-indol-1-yl-2,2-dimethylpropan-1-one
• Formula: C20 H19 N3 O S
• Calculated formula: C20 H19 N3 O S
• SMILES: s1nc2c(c3n(c4ccccc4c3C)C(=O)C(C)(C)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: 12.119 ± 0.005 Å
• b: 13.78 ± 0.005 Å
• c: 21.31 ± 0.008 Å
• α: 90°
• β: 98.941 ± 0.007°
• γ: 90°
• Cell volume: 3516 ± 2 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No