Information card for entry 1549582

Structure parameters

• Formula: C36 H44 F I4 N3
• Calculated formula: C36 H44 F I4 N3
• SMILES: Ic1c[n+](ccc1C#Cc1cc(F)cc(c1N)C#Cc1cc[n+](cc1I)CCCCCCCC)CCCCCCCC.[I-].[I-]
• 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: 17.086 ± 0.003 Å
• b: 18.092 ± 0.003 Å
• c: 13.3174 ± 0.0018 Å
• α: 90°
• β: 111.458 ± 0.004°
• γ: 90°
• Cell volume: 3831.3 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No