Information card for entry 7227890

Structure parameters

• Chemical name: Ethyl 2-(2,1,3-benzothiadiazol-4-yl)-3-methyl-1H-indole-1-carboxylate
• Formula: C18 H15 N3 O2 S
• Calculated formula: C18 H15 N3 O2 S
• SMILES: s1nc2c(c3n(c4ccccc4c3C)C(=O)OCC)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: 11.028 ± 0.007 Å
• b: 14.215 ± 0.008 Å
• c: 11.554 ± 0.007 Å
• α: 90°
• β: 114.243 ± 0.007°
• γ: 90°
• Cell volume: 1651.5 ± 1.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No