Information card for entry 2237470

Structure parameters

• Chemical name: 1,4-Bis(pyridin-4-yl)buta-1,3-diyne‒1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane (1/1)
• Formula: C22 H8 F16 I2 N2
• Calculated formula: C22 H8 F16 I2 N2
• SMILES: n1ccc(cc1)C#CC#Cc1ccncc1.FC(C(C(C(I)(F)F)(F)F)(F)F)(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)F
• Title of publication: The halogen-bonded adduct 1,4-bis(pyridin-4-yl)buta-1,3-diyne‒1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane (1/1)
• Authors of publication: Cavallo, Gabriella; Marras, Giovanni; Metrangolo, Pierangelo; Pilati, Tullio; Terraneo, Giancarlo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o328 - o329
• a: 5.4849 ± 0.0011 Å
• b: 14.302 ± 0.002 Å
• c: 18.354 ± 0.003 Å
• α: 111.4 ± 0.02°
• β: 90.35 ± 0.02°
• γ: 94.03 ± 0.02°
• Cell volume: 1336.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes