Information card for entry 2023574

Structure parameters

• Common name: 4-Pyrrolidinopyridine–1-iodo-3,5-bis(trifluoromethyl)benzene (1/1)
• Chemical name: 4-(Pyrrolidin-1-yl)pyridine–1-iodo-3,5-bis(trifluoromethyl)benzene (1/1)
• Formula: C17 H15 F6 I N2
• Calculated formula: C17 H15 F6 I N2
• Title of publication: 4-Pyrrolidinopyridine as halogen-bond acceptor in cocrystals
• Authors of publication: Bosch, Eric
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2026
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 834 - 839
• a: 7.9777 ± 0.0004 Å
• b: 8.5138 ± 0.0004 Å
• c: 14.1679 ± 0.0007 Å
• α: 101.579 ± 0.001°
• β: 103.264 ± 0.001°
• γ: 100.37 ± 0.001°
• Cell volume: 891.4 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No