Information card for entry 1556787

Structure parameters

• Chemical name: CS—AE-5‒12 4-iodobenzoic acid, 4,4'-bipyridyl
• Formula: C17 H13 I N2 O2
• Calculated formula: C17 H13 I N2 O2
• Title of publication: A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.
• Authors of publication: Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: Pt 5
• Pages of publication: 498 - 510
• a: 6.2888 ± 0.0005 Å
• b: 7.4027 ± 0.0006 Å
• c: 8.1348 ± 0.0006 Å
• α: 84.773 ± 0.003°
• β: 82.604 ± 0.003°
• γ: 83.781 ± 0.002°
• Cell volume: 372.2 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No