Information card for entry 7227888

Structure parameters

• Chemical name: 4-(3-Methyl-1-tosyl-1H-indol-2-yl)-2,1,3-benzothiaziazole
• Formula: C23 H18 Cl3 N3 O2 S2
• Calculated formula: C23 H18 Cl3 N3 O2 S2
• SMILES: ClC(Cl)Cl.S(=O)(=O)(n1c2ccccc2c(c1c1cccc2nsnc12)C)c1ccc(cc1)C
• 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: 11.305 ± 0.008 Å
• b: 11.319 ± 0.008 Å
• c: 11.788 ± 0.008 Å
• α: 109.674 ± 0.006°
• β: 98.76 ± 0.004°
• γ: 115.528 ± 0.004°
• Cell volume: 1200.6 ± 1.5 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No