Information card for entry 7227892

Structure parameters

• Chemical name: 2-(2,1,3-Benzothiadiazol-4-yl)-3-methyl-1H-indol-1-yl(phenyl)methanone
• Formula: C22 H15 N3 O S
• Calculated formula: C22 H15 N3 O S
• SMILES: s1nc2c(c3n(c4ccccc4c3C)C(=O)c3ccccc3)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: 20.828 ± 0.007 Å
• b: 11.825 ± 0.004 Å
• c: 15.926 ± 0.005 Å
• α: 90°
• β: 111.203 ± 0.004°
• γ: 90°
• Cell volume: 3657 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2211
• Weighted residual factors for all reflections included in the refinement: 0.2476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No