Information card for entry 7224862

Structure parameters

• Formula: C16 H11 F4 I N4
• Calculated formula: C16 H11 F4 I N4
• SMILES: Ic1c(F)c(F)c(n2nnc(c2)c2ccc(N(C)C)cc2)c(F)c1F
• Title of publication: One “Click” access to self-complementary molecular modules for halogen bonding
• Authors of publication: Cavallo, Gabriella; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Scrivanti, Alberto; Aversa, Manuela; Cariati, Elena
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 5.9494 ± 0.0006 Å
• b: 22.142 ± 0.002 Å
• c: 36.396 ± 0.004 Å
• α: 90°
• β: 91.449 ± 0.003°
• γ: 90°
• Cell volume: 4793 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No