Information card for entry 1516643

Structure parameters

• Formula: C5 H5 Br I N
• Calculated formula: C5 H5 Br I N
• SMILES: [I-].Brc1c[nH+]ccc1
• 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: 4.805 ± 0.0014 Å
• b: 14.391 ± 0.003 Å
• c: 11.121 ± 0.002 Å
• α: 90°
• β: 94.69 ± 0.03°
• γ: 90°
• Cell volume: 766.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No