Information card for entry 7226607

Structure parameters

• Formula: C39 H30 N4 O3
• Calculated formula: C39 H30 N4 O3
• SMILES: c1ccc(c(c1)O)/C=N/c1ccc(cc1)N(c1ccc(cc1)/N=C/c1ccccc1O)c1ccc(cc1)/N=C/c1ccccc1O
• Title of publication: Triphenylamine based lab-on-a-molecule for the highly selective and sensitive detection of Zn2+ and CN- in aqueous solution
• Authors of publication: Sun, Shichao; Shu, Qinghai; Lin, Pengchao; Li, Yanyue; Jin, Shaohua; Chen, Xin; Wang, De-Quan
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.7974 ± 0.001 Å
• b: 21.2232 ± 0.0016 Å
• c: 22.6373 ± 0.0015 Å
• α: 90°
• β: 90.014 ± 0.002°
• γ: 90°
• Cell volume: 6148.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1494
• Residual factor for significantly intense reflections: 0.1117
• Weighted residual factors for significantly intense reflections: 0.2994
• Weighted residual factors for all reflections included in the refinement: 0.333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No