Information card for entry 1516640

Structure parameters

• Common name: [2-BrPyH][I]
• Formula: C5 H5 Br I N
• Calculated formula: C5 H5 Br I N
• SMILES: [I-].Brc1cccc[nH+]1
• Title of publication: The nature of halogen...halide synthons: theoretical and crystallographic studies.
• Authors of publication: Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 12
• Pages of publication: 2319 - 2328
• a: 14.2891 ± 0.0018 Å
• b: 4.8298 ± 0.0006 Å
• c: 10.9546 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 756.02 ± 0.17 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1516639
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No