Information card for entry 7237830

Structure parameters

• Chemical name: TPEThIC
• Formula: C44 H28 Cl2 N2 O S
• Calculated formula: C44 H28 Cl2 N2 O S
• Title of publication: Donor‒acceptor type aggregation-induced emission luminophores based on the 1,1-dicyanomethylene-3-indanone unit for bridge-dependent reversible mechanochromism and light-up biosensing of hypochlorites
• Authors of publication: Yu, Hai-Xia; Zhi, Junge; Shen, Tianjiao; Ding, Weilu; Zhang, Xiaoling; Wang, Jin-Liang
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 29
• Pages of publication: 8888
• a: 12.1544 ± 0.0004 Å
• b: 8.7132 ± 0.0003 Å
• c: 33.3446 ± 0.0011 Å
• α: 90°
• β: 92.61 ± 0.002°
• γ: 90°
• Cell volume: 3527.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No