Information card for entry 1501707

Structure parameters

• Formula: C54 H52 N2 S2
• Calculated formula: C54 H52 N2 S2
• SMILES: S1c2c(N(c3ccccc13)CCCCCC)ccc(/C=C/c1c3ccccc3c(c3ccccc13)/C=C/c1ccc3N(c4ccccc4Sc3c1)CCCCCC)c2
• Title of publication: Piezofluorochromic properties and mechanism of an aggregation-induced emission enhancement compound containing N-hexyl-phenothiazine and anthracene moieties.
• Authors of publication: Zhang, Xiqi; Chi, Zhenguo; Zhang, Jianyong; Li, Haiyin; Xu, Bingjia; Li, Xiaofang; Liu, Siwei; Zhang, Yi; Xu, Jiarui
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 23
• Pages of publication: 7606 - 7611
• a: 5.7587 ± 0.001 Å
• b: 17.681 ± 0.003 Å
• c: 21.772 ± 0.004 Å
• α: 111.793 ± 0.003°
• β: 91.7 ± 0.003°
• γ: 92.295 ± 0.003°
• Cell volume: 2054.4 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.1077
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No