Information card for entry 4509822

Structure parameters

• Formula: C12 H10 F6 I N P
• Calculated formula: C12 H10 F6 I N P
• 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: 7.264 ± 0.005 Å
• b: 13.546 ± 0.005 Å
• c: 14.967 ± 0.005 Å
• α: 90 ± 0.005°
• β: 102.254 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1439.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No