Information card for entry 7120331

Structure parameters

• Chemical name: 2-(5-phenyl-1H-pyrazol-3-yl)phenol
• Formula: C2.5 H2 N0.33 O0.17
• Calculated formula: C2.5 H2 N0.333333 O0.166667
• SMILES: c1(c2n[nH]c(c2)c2ccccc2)c(O)cccc1
• Title of publication: ESIPT-Active Organic Compounds with White Luminescence Based on Crystallization-Induced Keto Emission (CIKE)
• Authors of publication: Zhang, Hongyu; Liu, Huapeng; Cheng, Xiao; Zhang, houyu; Wang, Yue; Yamaguchi, Shigehiro
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 18.2533 ± 0.0011 Å
• b: 6.3201 ± 0.0003 Å
• c: 20.6576 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2383.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No