Information card for entry 1549581

Structure parameters

• Formula: C22 H16 Br2 F I2 N3
• Calculated formula: C22 H16 Br2 F I2 N3
• SMILES: Ic1c[n+](ccc1C#Cc1cc(F)cc(c1N)C#Cc1cc[n+](cc1I)C)C.[Br-].[Br-]
• 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: 10.9739 ± 0.0012 Å
• b: 17.8839 ± 0.0019 Å
• c: 12.1266 ± 0.0012 Å
• α: 90°
• β: 102.951 ± 0.003°
• γ: 90°
• Cell volume: 2319.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No