Information card for entry 4504989

Structure parameters

• Formula: C26 H16 I4 N6
• Calculated formula: C26 H16 I4 N6
• SMILES: IC(=C(I)I)I.n1c(c(nc(c1c1ccccn1)c1ccccn1)c1ccccn1)c1ccccn1
• 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: 11.607 ± 0.004 Å
• b: 13.987 ± 0.006 Å
• c: 17.854 ± 0.005 Å
• α: 90°
• β: 92.41 ± 0.02°
• γ: 90°
• Cell volume: 2896 ± 1.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No