Information card for entry 1570184

Structure parameters

• Formula: C36 H12 F8 I4
• Calculated formula: C36 H12 F8 I4
• SMILES: c1(c(c(c(c(c1F)F)I)F)F)I.c1cc2c3c4c1ccc1ccc5ccc6ccc(cc2)c3c6c5c41.c1(c(c(c(c(c1F)F)I)F)F)I
• Title of publication: Halogen bonding with carbon: directional assembly of non-derivatised aromatic carbon systems into robust supramolecular ladder architectures.
• Authors of publication: Vainauskas, Jogirdas; Borchers, Tristan H.; Arhangelskis, Mihails; McCormick McPherson, Laura J; Spilfogel, Toni S.; Hamzehpoor, Ehsan; Topić, Filip; Coles, Simon J.; Perepichka, Dmytro F.; Barrett, Christopher J.; Friščić, Tomislav
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 45
• Pages of publication: 13031 - 13041
• a: 5.7028 ± 0.0006 Å
• b: 10.2278 ± 0.0012 Å
• c: 14.3969 ± 0.0015 Å
• α: 104.396 ± 0.006°
• β: 97.493 ± 0.005°
• γ: 95.668 ± 0.006°
• Cell volume: 798.86 ± 0.15 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No