Information card for entry 7208129

Structure parameters

• Formula: C9 H6 F3 N3
• Calculated formula: C9 H6 F3 N3
• SMILES: n1ccccc1c1[nH]nc(c1)C(F)(F)F
• 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: 22.7575 ± 0.0015 Å
• b: 4.3553 ± 0.0003 Å
• c: 17.981 ± 0.001 Å
• α: 90°
• β: 94.239 ± 0.003°
• γ: 90°
• Cell volume: 1777.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No