Information card for entry 1556788

Structure parameters

• Chemical name: SD—A-1‒5 4-iodobenzoic acid, 1,2-bis(4-pyridyl)ethane
• Formula: C19 H17 I N2 O2
• Calculated formula: C19 H17 I N2 O2
• SMILES: Ic1ccc(C(=O)O)cc1.c1cc(ccn1)CCc1ccncc1
• 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: 10.7653 ± 0.0005 Å
• b: 7.3634 ± 0.0004 Å
• c: 11.4066 ± 0.0006 Å
• α: 90°
• β: 109.025 ± 0.002°
• γ: 90°
• Cell volume: 854.8 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No