Information card for entry 1551487

Structure parameters

• Formula: C22 H20 F4 I2 N6 O2
• Calculated formula: C22 H20 F4 I2 N6 O2
• SMILES: c1ccc(cn1)NC(=O)NCCCCNC(=O)Nc1cccnc1.c1(c(F)c(c(c(c1F)F)I)F)I
• Title of publication: Halogen-bonding-triggered supramolecular gel formation
• Authors of publication: Lorenzo Meazza; Jonathan A. Foster; Katharina Fucke; Pierangelo Metrangolo; Giuseppe Resnati; Jonathan W. Steed
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 42 - 47
• a: 4.6214 ± 0.0007 Å
• b: 9.4623 ± 0.0015 Å
• c: 28.332 ± 0.005 Å
• α: 90°
• β: 91.188 ± 0.003°
• γ: 90°
• Cell volume: 1238.7 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.051855
• Residual factor for significantly intense reflections: 0.043799
• Weighted residual factors for all reflections included in the refinement: 0.070696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28163
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No