Information card for entry 7240510

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: 4.3789 ± 0.0003 Å
• b: 8.5332 ± 0.0007 Å
• c: 9.9405 ± 0.0006 Å
• α: 90°
• β: 95.16 ± 0.006°
• γ: 90°
• Cell volume: 369.93 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No