Information card for entry 7227886

Structure parameters

• Chemical name: tert-Butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethyl-1H-indole-1-carboxylate
• Formula: C21 H21 N3 O2 S
• Calculated formula: C21 H21 N3 O2 S
• SMILES: s1nc2c(c3n(c4ccccc4c3CC)C(=O)OC(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: 9.401 ± 0.005 Å
• b: 10.66 ± 0.005 Å
• c: 11.058 ± 0.005 Å
• α: 107.936 ± 0.005°
• β: 98.134 ± 0.003°
• γ: 110.383 ± 0.003°
• Cell volume: 949.1 ± 0.8 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No