Information card for entry 7125168

Structure parameters

• Formula: C9 H8 N2 O
• Calculated formula: C9 H8 N2 O
• Title of publication: Highly efficient blue solid emitters and tautomerization-induced ON/OFF fluorescence switching based on structurally simple 3(5)-phenol-1H-pyrazoles.
• Authors of publication: Tang, Baolei; Zhang, Houyu; Ye, Kaiqi; Zhang, Hongyu; Wang, Yue
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 89
• Pages of publication: 13128 - 13131
• a: 5.7785 ± 0.0012 Å
• b: 9.7172 ± 0.0019 Å
• c: 14.76 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 828.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No