Information card for entry 7202650

Structure parameters

• Common name: 4-methylpyridine pentafluoroiodobenzene
• Chemical name: 4-methylpyridine pentafluoroiodobenzene
• Formula: C12 H7 F5 I N
• Calculated formula: C12 H7 F5 I N
• SMILES: Ic1c(F)c(F)c(F)c(F)c1F.n1ccc(cc1)C
• 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: 7.2888 ± 0.0006 Å
• b: 14.1251 ± 0.0011 Å
• c: 12.6561 ± 0.0011 Å
• α: 90°
• β: 95.502 ± 0.007°
• γ: 90°
• Cell volume: 1297.01 ± 0.19 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No