Information card for entry 1549580

Structure parameters

• Formula: C24 H16 F6 I2 N2 O6 S2
• Calculated formula: C24 H16 F6 I2 N2 O6 S2
• SMILES: Ic1c[n+](ccc1C#Cc1cc(C#Cc2c(I)c[n+](cc2)C)ccc1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: The intramolecular hydrogen bonded-halogen bond: a new strategy for preorganization and enhanced binding.
• Authors of publication: Riel, Asia Marie S.; Decato, Daniel A.; Sun, Jiyu; Massena, Casey J.; Jessop, Morly J.; Berryman, Orion B.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5828 - 5836
• a: 22.337 ± 0.002 Å
• b: 12.7364 ± 0.0013 Å
• c: 10.9081 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3103.3 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No