Information card for entry 7050309

Structure parameters

• Chemical name: N-Methyl-2,4-dibromo-piridinium iodide
• Formula: C6 H6 Br2 I N
• Calculated formula: C6 H6 Br2 I N
• Title of publication: Crystal engineering of brominated tectons: N-methyl-3,5-dibromo-pyridinium iodide gives particularly short C?Br?I halogen bondingElectronic supplementary information (ESI) available: rotatable 3D versions of Fig. 1 and Fig. 3. See http://www.rsc.org/suppdata/nj/b4/b401421a/
• Authors of publication: Logothetis, Thomas A.; Meyer, Franck; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 760
• a: 11.571 ± 0.002 Å
• b: 11.724 ± 0.002 Å
• c: 14.461 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1961.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No