Information card for entry 7202649

Structure parameters

• Common name: 3,5-dimethylpyridine pentafluoroiodobenzene
• Chemical name: 3,5-dimethylpyridine pentafluoroiodobenzene
• Formula: C13 H9 F5 I N
• Calculated formula: C13 H9 F5 I N
• SMILES: n1cc(cc(c1)C)C.Ic1c(F)c(F)c(F)c(F)c1F
• Title of publication: Co-crystals of iodopentafluorobenzene with nitrogen donors: 2-D molecular assemblies through halogen bonding and aryl?perfluoroaryl interactions
• Authors of publication: Aleksandra Wasilewska; Maria Gdaniec; Tadeusz Połoński
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 203
• a: 7.2792 ± 0.0005 Å
• b: 12.9453 ± 0.0007 Å
• c: 15.2214 ± 0.0011 Å
• α: 90°
• β: 95.479 ± 0.006°
• γ: 90°
• Cell volume: 1427.78 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0689
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No