Information card for entry 1519338

Structure parameters

• Formula: C20 H14 F4 I2 N4 O2
• Calculated formula: C20 H14 F4 I2 N4 O2
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.O=C(NCc1cnccc1)C(=O)NCc1cnccc1
• Title of publication: C20H14F4N4I2O2
• 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: 828
• a: 5.0297 ± 0.0001 Å
• b: 10.2309 ± 0.0004 Å
• c: 11.1 ± 0.0004 Å
• α: 78.063 ± 0.001°
• β: 79.047 ± 0.002°
• γ: 83.871 ± 0.002°
• Cell volume: 547.3 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No