Information card for entry 4509823

Structure parameters

• Formula: C24 H24 Br2 I2 N2 O2
• Calculated formula: C24 H24 Br2 I2 N2 O2
• SMILES: c1(ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](Cc2ccc(cc2)I)cc1)I.O.[Br-].O.[Br-]
• 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: 8.8044 ± 0.0002 Å
• b: 18.017 ± 0.0005 Å
• c: 8.9314 ± 0.0003 Å
• α: 90°
• β: 117.005 ± 0.001°
• γ: 90°
• Cell volume: 1262.3 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0202
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No