Information card for entry 7158183

Structure parameters

• Formula: C13 H8 Br N3 O
• Calculated formula: C13 H8 Br N3 O
• SMILES: BrC#Cc1ccc(nc1)NC(=O)c1ccncc1
• Title of publication: Intermolecular binding preferences of haloethynyl halogen-bond donors as a function of molecular electrostatic potentials in a family of <i>N</i>-(pyridin-2-yl)amides.
• Authors of publication: Abeysekera, Amila M.; Averkiev, Boris B.; Le Magueres, Pierre; Aakeröy, Christer B
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 30
• Pages of publication: 6671 - 6681
• a: 6.7509 ± 0.0001 Å
• b: 9.2249 ± 0.0002 Å
• c: 10.2422 ± 0.0002 Å
• α: 112.512 ± 0.002°
• β: 93.859 ± 0.002°
• γ: 97.72 ± 0.002°
• Cell volume: 578.97 ± 0.02 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0246
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No