Information card for entry 1516641

Structure parameters

• Formula: C5 H5 Cl I N
• Calculated formula: C5 H5 Cl I N
• SMILES: [I-].c1(cccc[nH+]1)Cl
• 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: 6.9272 ± 0.0018 Å
• b: 6.6251 ± 0.0019 Å
• c: 8.512 ± 0.002 Å
• α: 90°
• β: 103.19 ± 0.02°
• γ: 90°
• Cell volume: 380.34 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No