Information card for entry 2239845

Structure parameters

• Chemical name: 3-(4-Fluorophenyl)-1<i>H</i>-pyrazole‒5-(4-fluorophenyl)-1<i>H</i>-pyrazole (1/1)
• Formula: C9 H7 F N2
• Calculated formula: C9 H7 F N2
• SMILES: Fc1ccc(c2n[nH]cc2)cc1.Fc1ccc(c2[nH]ncc2)cc1
• Title of publication: Two tautomers in the same crystal: 3-(4-fluorophenyl)-1<i>H</i>-pyrazole and 5-(4-fluorophenyl)-1<i>H</i>-pyrazole
• Authors of publication: Yamuna, Thammarse S.; Kaur, Manpreet; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o949 - o950
• a: 10.3961 ± 0.0005 Å
• b: 10.8565 ± 0.0006 Å
• c: 16.1431 ± 0.0007 Å
• α: 84.704 ± 0.004°
• β: 76.223 ± 0.004°
• γ: 68.249 ± 0.005°
• Cell volume: 1643.57 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes