Information card for entry 1557149

Structure parameters

• Formula: C30 H32 N4 O3
• Calculated formula: C30 H32 N4 O3
• SMILES: C12(c3ccccc3C(=O)N1/N=C/C=O)c1ccc(cc1Oc1cc(N(CC)CC)ccc21)N(CC)CC
• Title of publication: Triplexed Tracking Labile Sulfur-Containing Species on a Single-Molecule "Nezha" Sensor.
• Authors of publication: Wang, Shuo; Ren, Jia-Shu; Shan, Lian-Yun; Sun, Xiao-Yan; Di, Bin; Gu, Ning; Chen, Jin-Long
• Journal of publication: Analytical chemistry
• Year of publication: 2020
• a: 12.2782 ± 0.0016 Å
• b: 11.9261 ± 0.0015 Å
• c: 18.859 ± 0.002 Å
• α: 90°
• β: 103.754 ± 0.004°
• γ: 90°
• Cell volume: 2682.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.98 K
• Number of distinct elements: 4
• 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: 0.1814
• Residual factor for significantly intense reflections: 0.1049
• Weighted residual factors for significantly intense reflections: 0.2285
• Weighted residual factors for all reflections included in the refinement: 0.2638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No