Information card for entry 7102218

Structure parameters

• Formula: C18 H12 F4 I2 N4 O2
• Calculated formula: C18 H12 F4 I2 N4 O2
• SMILES: c1(c(c(c(c(c1F)F)I)F)F)I.n1ccc(cc1)C(=O)N.n1ccc(cc1)C(=O)N
• Title of publication: Combining halogen bonds and hydrogen bonds in the modular assembly of heteromeric infinite 1-D chains
• Authors of publication: Aakeröy, Christer B.; Desper, John; Helfrich, Brian A.; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Stevenazzi, Andrea
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 41
• Pages of publication: 4236 - 4238
• a: 20.247 ± 0.003 Å
• b: 5.071 ± 0.0009 Å
• c: 21.279 ± 0.003 Å
• α: 90°
• β: 106.911 ± 0.006°
• γ: 90°
• Cell volume: 2090.3 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7113214
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No