Information card for entry 1519339

Structure parameters

• Formula: C25 H14 F8 I4 N4 O
• Calculated formula: C25 H14 F8 I4 N4 O
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.O=C(NCc1ncccc1)NCc1ncccc1
• Title of publication: C13H14N4O . 2C4F4I
• 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: 829
• a: 25.1399 ± 0.0009 Å
• b: 4.5715 ± 0.0001 Å
• c: 25.8949 ± 0.0012 Å
• α: 90°
• β: 92.376 ± 0.0015°
• γ: 90°
• Cell volume: 2973.47 ± 0.19 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: 0.0745
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No