Information card for entry 2022627

Structure parameters

• Chemical name: 3,5-Diethynylpyridine–<i>N</i>-iodosuccinimide (1/1)
• Formula: C13 H9 I N2 O2
• Calculated formula: C13 H9 I N2 O2
• SMILES: IN1C(=O)CCC1=O.n1cc(C#C)cc(c1)C#C
• Title of publication: Co-operative halogen bonds and nonconventional <i>sp</i>-C—H···O hydrogen bonds in 1:1 cocrystals formed between diethynylpyridines and <i>N</i>-halosuccinimides
• Authors of publication: Bosch, Eric; Bowling, Nathan P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 7
• a: 10.4088 ± 0.0009 Å
• b: 5.32 ± 0.0004 Å
• c: 23.5462 ± 0.0019 Å
• α: 90°
• β: 91.606 ± 0.001°
• γ: 90°
• Cell volume: 1303.35 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes