Information card for entry 1554238

Structure parameters

• Formula: C61 H55 N5 O2 S
• Calculated formula: C61 H55 N5 O2 S
• SMILES: s1c(c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)ccc1/C=N/N1C(=O)c2c(C31c1ccc(N(CC)CC)cc1Oc1c3ccc(c1)N(CC)CC)cccc2.CC#N
• Title of publication: Rational design of aggregation-induced emission sensor based on Rhodamine B for turn-on sensing of trivalent metal cations, reversible data protection, and bioimaging
• Authors of publication: Yu, Hai-Xia; Zhi, Junge; Chang, Zheng-Feng; Shen, Tianjiao; Ding, Wei-Lu; Zhang, Xiaoling; Wang, Jin-Liang
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 151
• a: 13.5619 ± 0.0009 Å
• b: 13.7951 ± 0.001 Å
• c: 15.3779 ± 0.0011 Å
• α: 110.309 ± 0.002°
• β: 101.188 ± 0.002°
• γ: 97.849 ± 0.002°
• Cell volume: 2581.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No