Information card for entry 4504988

Structure parameters

• Formula: C24 H20 I8 N6
• Calculated formula: C24 H20 I8 N6
• SMILES: c1(c2cccc[nH+]2)nc(c2cccc[nH+]2)c(c2cccc[nH+]2)nc1c1cccc[nH+]1.[I-].I[I-]I.[I-].I[I-]I
• Title of publication: New Conformations and Binding Modes in Halogen-Bonded and Ionic Complexes of 2,3,5,6-Tetra(2‘-pyridyl)pyrazine
• Authors of publication: Padgett, Clifford W.; Walsh, Rosa D.; Drake, Gregory W.; Hanks, Timothy W.; Pennington, William T.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 745
• a: 11.895 ± 0.002 Å
• b: 11.682 ± 0.002 Å
• c: 12.957 ± 0.002 Å
• α: 90°
• β: 94.23 ± 0.01°
• γ: 90°
• Cell volume: 1795.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.0406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No