Information card for entry 4509825

Structure parameters

• Formula: C22.15 H18.46 I3.69 N1.85
• Calculated formula: C22.1538 H18.4615 I3.69231 N1.84615
• Title of publication: Interplay between Halogen/Hydrogen Bonding and Electrostatic Interactions in 1,1′-Bis(4-iodobenzyl)-4,4′-bipyridine-1,1′-diium Salts
• Authors of publication: García, Marcos D.; Blanco, Víctor; Platas-Iglesias, Carlos; Peinador, Carlos; Quintela, José M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 5009
• a: 12.8509 ± 0.0005 Å
• b: 13.0624 ± 0.0005 Å
• c: 45.1287 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7575.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No