Information card for entry 4509824

Structure parameters

• Formula: C24 H24 Cl2 I2 N2 O2
• Calculated formula: C24 H24 Cl2 I2 N2 O2
• SMILES: c1(ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](Cc2ccc(cc2)I)cc1)I.O.[Cl-].O.[Cl-]
• 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: 9.0698 ± 0.0003 Å
• b: 17.7322 ± 0.0005 Å
• c: 8.5588 ± 0.0002 Å
• α: 90°
• β: 116.193 ± 0.001°
• γ: 90°
• Cell volume: 1235.14 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No