Information card for entry 7240502

Structure parameters

• Formula: C5 H5 Br I N
• Calculated formula: C5 H5 Br I N
• Title of publication: Halogenide anions as halogen and hydrogen bond acceptors in iodopyridinium halogenides
• Authors of publication: Fotović, Luka; Stilinovic, Vladimir
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 4.5838 ± 0.0002 Å
• b: 14.8642 ± 0.0005 Å
• c: 10.6931 ± 0.0003 Å
• α: 90°
• β: 91.693 ± 0.003°
• γ: 90°
• Cell volume: 728.25 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No