Information card for entry 7061429

Structure parameters

• Common name: TDCH
• Chemical name: (8S,9R,10R,13R,14R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl (4-((Z)-1-cyano-2-(7-(4-(diphenylamino)phenyl)benzo[c][1,2,5]thiadiazol-4-yl)vinyl)phenyl)carbamate
• Formula: C65 H75 N5 O3 S
• Calculated formula: C65 H75 N5 O3 S
• Title of publication: Red to near-infrared piezochromism from AIE-active luminophores: isolated dimers facilitating a wide-range redshift
• Authors of publication: Lv, Long; Ye, Lijie; Cao, Feng; Yang, Shengchen; Song, Qingbao; Zou, Bo; Wang, Kai; Lv, Chunyan; Zhang, Cheng; Zhang, Yujian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 7741 - 7747
• a: 10.1099 ± 0.0002 Å
• b: 12.671 ± 0.0003 Å
• c: 22.5816 ± 0.0005 Å
• α: 77.049 ± 0.001°
• β: 79.95 ± 0.001°
• γ: 89.73 ± 0.001°
• Cell volume: 2774.13 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No