Information card for entry 7246257

Structure parameters

• Formula: C27 H18 Br4 F10 I N3
• Calculated formula: C27 H18 Br4 F10 I N3
• 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: 20.3907 ± 0.0004 Å
• b: 7.6801 ± 0.0001 Å
• c: 42.938 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6724.2 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No