Information card for entry 7227889

Structure parameters

• Chemical name: tert-Butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-isopropyl-1H-indole-1-carboxylate
• Formula: C22 H23 N3 O2 S
• Calculated formula: C22 H23 N3 O2 S
• SMILES: s1nc2c(c3n(c4ccccc4c3C(C)C)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: 9.3836 Å
• b: 9.5084 ± 0.0005 Å
• c: 12.6685 ± 0.0003 Å
• α: 84.707 ± 0.012°
• β: 69.198 ± 0.007°
• γ: 77.736 ± 0.012°
• Cell volume: 1032.35 ± 0.09 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: 0.0509
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No