Information card for entry 7214092

Structure parameters

• Chemical name: TW-6-15 2,3,5,6-Me4-pyridine-1,4-dioxide, (1,3,5-F3-2,4,6-I3-benzene)2
• Formula: C20 H12 F6 I6 N2 O2
• Calculated formula: C20 H12 F6 I6 N2 O2
• SMILES: c1(c(c(c(c(c1F)I)F)I)F)I.n1(=O)c(c(C)n(c(c1C)C)=O)C.c1(c(c(c(c(c1F)I)F)I)F)I
• Title of publication: Constructing molecular polygons using halogen bonding and bifurcated N-oxides
• Authors of publication: Aakeröy, Christer B.; Wijethunga, Tharanga K.; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 28
• a: 7.966 ± 0.0006 Å
• b: 9.2821 ± 0.0007 Å
• c: 10.1097 ± 0.0008 Å
• α: 100.812 ± 0.003°
• β: 106.262 ± 0.002°
• γ: 95.408 ± 0.003°
• Cell volume: 696.29 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No