Information card for entry 7208128

Structure parameters

• Formula: C11 H6 F3 N3
• Calculated formula: C11 H6 F3 N3
• SMILES: n1cccc2ccc3c([nH]nc3C(F)(F)F)c12
• Title of publication: Structural tuning intra- versus inter-molecular proton transfer reaction in the excited state.
• Authors of publication: Chung, Min-Wen; Liao, Jia-Ling; Tang, Kuo-Chun; Hsieh, Cheng-Chih; Lin, Tsung-Yi; Liu, Chun; Lee, Gene-Hsiang; Chi, Yun; Chou, Pi-Tai
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 9006 - 9015
• a: 14.0909 ± 0.0012 Å
• b: 4.8932 ± 0.0004 Å
• c: 14.1826 ± 0.0012 Å
• α: 90°
• β: 96.014 ± 0.002°
• γ: 90°
• Cell volume: 972.5 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No