Information card for entry 1516647

Structure parameters

• Formula: C5 H5 Br I N
• Calculated formula: C5 H5 Br I N
• SMILES: Brc1cc[nH+]cc1.[I-]
• 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: 4.981 ± 0.0011 Å
• b: 8.5067 ± 0.0016 Å
• c: 9.4529 ± 0.0019 Å
• α: 80.18 ± 0.02°
• β: 79.48 ± 0.02°
• γ: 88.909 ± 0.018°
• Cell volume: 388 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No