Information card for entry 1570179

Structure parameters

• Formula: C72 F8 I4
• Calculated formula: C72 F8 I4
• SMILES: c1(c(c(F)c(c(c1F)I)F)I)F.c12c3c4c5c6c7c8c9c%10c%11c7c5c5c3c3c7c2c2c%12c%13c%14c%15c%16c%17c(c9c9c8c8c6c6c4c1c1c2c2c%13c%15c4c%17c9c9c8c6c1c2c49)c1c%16c2c%14c(c7%12)c4c2c(c%11c5c34)c%101.c1(c(c(c(c(c1I)F)F)I)F)F
• 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: 24.9493 ± 0.0004 Å
• b: 17.2771 ± 0.0003 Å
• c: 10.1867 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4390.99 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No