Information card for entry 4508298

Structure parameters

• Chemical name: PC-4-45-3 1-iodo-4-(4-bromotetrafluorophenyl)-tetrafluorobenzene, 4-(1-pyrrolidinyl)-pyridine
• Formula: C21 H12 Br F8 I N2
• Calculated formula: C21 H12 Br F8 I N2
• Title of publication: Establishing a Hierarchy of Halogen Bonding by Engineering Crystals without Disorder
• Authors of publication: Aaker Christer B.; Chopade, Prashant D.; Desper, John
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 4145
• a: 13.3208 ± 0.0008 Å
• b: 23.806 ± 0.0014 Å
• c: 7.8323 ± 0.0004 Å
• α: 90°
• β: 123.017 ± 0.003°
• γ: 90°
• Cell volume: 2082.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No