Information card for entry 4511074

Structure parameters

• Formula: C13 H12 F3 I N2
• Calculated formula: C13 H12 F3 I N2
• SMILES: c1(c(c(c(cc1)F)F)F)I.c1cc(ccn1)N(C)C
• Title of publication: Halogen-Bonded Cocrystals of 4-(N,N-Dimethylamino)pyridine with Fluorinated Iodobenzenes
• Authors of publication: Präsang, Carsten; Whitwood, Adrian C.; Bruce, Duncan W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 5319
• a: 7.3822 ± 0.0015 Å
• b: 9.3693 ± 0.0019 Å
• c: 10.509 ± 0.002 Å
• α: 72.331 ± 0.004°
• β: 82.223 ± 0.004°
• γ: 78.773 ± 0.004°
• Cell volume: 677.1 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No