Information card for entry 7050499

Structure parameters

• Formula: C69 H52 I2
• Calculated formula: C68 H12 I2
• Title of publication: Synthesis and solid state structures of increasingly sterically crowded 1,4-diiodo-2,3,5,6-tetraarylbenzenes: a new series of bulky benzenes and aryls
• Authors of publication: Shah, Shashin; Eichler, Barrett E.; Smith, Rhett C.; Power, Philip P.; Protasiewicz, John D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 442
• a: 16.229 ± 0.002 Å
• b: 16.5 ± 0.002 Å
• c: 13.1236 ± 0.0016 Å
• α: 90°
• β: 110.941 ± 0.009°
• γ: 90°
• Cell volume: 3282.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1188
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No