Information card for entry 7246254

Structure parameters

• Formula: C18 Br4 F10
• Calculated formula: C18 Br4 F10
• SMILES: Brc1c(F)c(F)c(F)c(Br)c1c1c(F)c(F)c(c(F)c1F)c1c(Br)c(F)c(F)c(F)c1Br
• Title of publication: Just at the limit: binding studies with neutral brominated terphenyl-derived halogen bond donors
• Authors of publication: Stoesser, Julian; Engelage, Elric; Belmonte, Debora; Huber, Stefan M.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 1501 - 1506
• a: 7.7805 ± 0.0005 Å
• b: 12.9312 ± 0.0008 Å
• c: 19.6717 ± 0.0014 Å
• α: 90°
• β: 94.599 ± 0.007°
• γ: 90°
• Cell volume: 1972.8 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No