Information card for entry 7237577

Structure parameters

• Formula: C31 H21 N O S
• Calculated formula: C31 H21 N O S
• Title of publication: Achieving tunable dual-emissive and high-contrast mechanochromic materials by manipulating steric hindrance effects
• Authors of publication: Xie, Zongliang; Su, Tongtong; Ubba, Eethamukkala; Deng, Huangjun; Mao, Zhu; Yu, Tao; Zheng, Ting; Zhang, Yi; Liu, Siwei; Chi, Zhenguo
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 3300
• a: 13.8029 ± 0.0004 Å
• b: 9.9367 ± 0.0002 Å
• c: 16.9651 ± 0.0005 Å
• α: 90°
• β: 107.887 ± 0.003°
• γ: 90°
• Cell volume: 2214.38 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No