Information card for entry 4503379

Structure parameters

• Formula: C39 H21 F6 I6 N3
• Calculated formula: C39 H21 F6 I6 N3
• Title of publication: Cocrystallization of a Tripyridyl Donor with Perfluorinated Iodobenzene Derivatives: Formation of Different N···I Halogen Bonds Determining Network vs Plain Packing Crystals
• Authors of publication: Vartanian, Maida; Lucassen, André C. B.; Shimon, Linda J. W.; van der Boom, Milko E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 786
• a: 8.886 ± 0.0002 Å
• b: 15.9228 ± 0.0004 Å
• c: 29.1087 ± 0.0007 Å
• α: 90°
• β: 90.3244 ± 0.0011°
• γ: 90°
• Cell volume: 4118.52 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No