Information card for entry 1519337

Structure parameters

• Formula: C19 H14 F4 I2 N4 O
• Calculated formula: C19 H14 F4 I2 N4 O
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.O=C(NCc1ncccc1)NCc1ncccc1
• Title of publication: C19H14F4I2N4O
• Authors of publication: Plater, John M. J.; Gelbrich, Thomas; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 827
• a: 31.7811 ± 0.001 Å
• b: 4.5281 ± 0.0001 Å
• c: 14.8008 ± 0.0006 Å
• α: 90°
• β: 99.814 ± 0.0011°
• γ: 90°
• Cell volume: 2098.78 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No