Information card for entry 7230091

Structure parameters

• Common name: TPECNThi
• Formula: C36 H24 N2 S
• Calculated formula: C36 H24 N2 S
• SMILES: s1c2ccccc2nc1/C(=C/c1ccc(cc1)C(c1ccccc1)=C(c1ccccc1)c1ccccc1)C#N
• Title of publication: A TPE‒benzothiazole piezochromic and acidichromic molecular switch with high solid state luminescent efficiency
• Authors of publication: Ma, Chunping; He, Jiajun; Xu, Bingjia; Xie, Gaoyi; Xie, Zongliang; Mao, Zhu; Chi, Zhenguo
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 6252
• a: 10.3022 ± 0.0006 Å
• b: 10.3149 ± 0.0007 Å
• c: 13.799 ± 0.0008 Å
• α: 110.494 ± 0.006°
• β: 96.161 ± 0.005°
• γ: 98.769 ± 0.005°
• Cell volume: 1336.9 ± 0.16 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No