Information card for entry 7201765

Structure parameters

• Formula: C11 H8 F3 I N2 O2
• Calculated formula: C11 H8 F3 I N2 O2
• SMILES: Ic1ccc(N/N=C(C(=O)C(F)(F)F)\C(=O)C)cc1
• Title of publication: Crystalline packings of diketoarylhydrazones controlled by a methyl for trifluoromethyl structural change
• Authors of publication: Marten, J.; Seichter, W.; Weber, E.; Böhme, U.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 541
• a: 19.8553 ± 0.0005 Å
• b: 7.898 ± 0.0002 Å
• c: 17.0579 ± 0.0004 Å
• α: 90°
• β: 95.904 ± 0.001°
• γ: 90°
• Cell volume: 2660.78 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No