Information card for entry 7209552

Structure parameters

• Formula: C16 F8 I2
• Calculated formula: C16 F8 I2
• SMILES: c1(c(c(c(c(c1C#CC#Cc1c(c(c(c(c1F)F)F)F)I)F)F)F)F)I
• Title of publication: Halogen bonding and π‒π interactions in the solid-state structure of a butadiynylene-linked bis(iodoperfluoroarene)
• Authors of publication: Walter, Sebastian M.; Sarwar, Mohammed G.; Chudzinski, Michael G.; Herdtweck, Eberhardt; Lough, Alan J.; Huber, Stefan M.; Taylor, Mark S.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3097
• a: 11.826 ± 0.0005 Å
• b: 5.0779 ± 0.0002 Å
• c: 14.4717 ± 0.0006 Å
• α: 90°
• β: 113.431 ± 0.002°
• γ: 90°
• Cell volume: 797.38 ± 0.06 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 3
• 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: 0.0233
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No