Information card for entry 1556795

Structure parameters

• Chemical name: SD-1‒27-6‒5 1,2-bis(4-pyridyl)ethane, (4-Br-PhCOOH)2
• Formula: C26 H22 Br2 N2 O4
• Calculated formula: C26 H22 Br2 N2 O4
• SMILES: Brc1ccc(cc1)C(=O)O.c1cc(ccn1)CCc1ccncc1.Brc1ccc(cc1)C(=O)O
• 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: 7.1108 ± 0.0004 Å
• b: 7.4624 ± 0.0004 Å
• c: 11.2299 ± 0.0006 Å
• α: 93.434 ± 0.002°
• β: 94.022 ± 0.002°
• γ: 103.373 ± 0.002°
• Cell volume: 576.53 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No