Information card for entry 7227119

Structure parameters

• Common name: PYP
• Formula: C15 H12 O2 S
• Calculated formula: C15 H12 O2 S
• SMILES: S(C(=O)/C=C/c1ccc(O)cc1)c1ccccc1
• Title of publication: In-situ SERS monitored Photoactive Yellow Protein (PYP) chromophore model elimination, nano-catalyzed phenyl redox and I2 addition reactions
• Authors of publication: Li, Wei; Chu, Wenlei; Jin, Wen; Han, Xijiang; Ma, Yufei; Dai, Bin; Xu, Ping; Liang, Yiwei; Chen, DengTai
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 16.6972 ± 0.0012 Å
• b: 7.7291 ± 0.0005 Å
• c: 20.8746 ± 0.0015 Å
• α: 90°
• β: 98.503 ± 0.002°
• γ: 90°
• Cell volume: 2664.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0592
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No