Information card for entry 7208126

Structure parameters

• Formula: C12 H10 F3 N3
• Calculated formula: C12 H10 F3 N3
• 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: 11.5553 ± 0.0003 Å
• b: 8.1262 ± 0.0002 Å
• c: 13.2771 ± 0.0003 Å
• α: 90°
• β: 113.978 ± 0.0015°
• γ: 90°
• Cell volume: 1139.14 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No