Information card for entry 2215336

Structure parameters

• Chemical name: 3-{[2-(Trifluoromethyl)phenyl]hydrazono}pentane-2,4-dione
• Formula: C12 H11 F3 N2 O2
• Calculated formula: C12 H11 F3 N2 O2
• SMILES: c1(ccccc1C(F)(F)F)NN=C(C(=O)C)C(=O)C
• Title of publication: 3-{[2-(Trifluoromethyl)phenyl]hydrazono}pentane-2,4-dione
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan; B. K. Sarojini; B. Narayana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4135 - o4136
• a: 8.2941 ± 0.0004 Å
• b: 7.0893 ± 0.0005 Å
• c: 22.2665 ± 0.0011 Å
• α: 90°
• β: 109.545 ± 0.004°
• γ: 90°
• Cell volume: 1233.82 ± 0.13 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1451
• 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: Yes