Information card for entry 1556804

Structure parameters

• Chemical name: CS—AL-6‒2 4-Br-PhCOOH, isonicotinonitrile
• Formula: C13 H9 Br N2 O2
• Calculated formula: C13 H9 Br N2 O2
• SMILES: Brc1ccc(cc1)C(=O)O.n1ccc(cc1)C#N
• 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: 7.363 ± 0.0012 Å
• b: 7.48 ± 0.0012 Å
• c: 12.446 ± 0.002 Å
• α: 80.617 ± 0.008°
• β: 84.893 ± 0.007°
• γ: 62.018 ± 0.005°
• Cell volume: 597.17 ± 0.17 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: 0.0635
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No