Information card for entry 4106040

Structure parameters

• Formula: C12 H12 I2
• Calculated formula: C12 H12 I2
• Title of publication: Ultra-fast Rotors for Molecular Machines and Functional Materials via Halogen Bonding: Crystals of 1,4-Bis(iodoethynyl)bicyclo[2.2.2]octane with Distinct Gigahertz Rotation at Two Sites
• Authors of publication: Cyprien Lemouchi; Cortnie S. Vogelsberg; Leokadiya Zorina; Sergey Simonov; Patrick Batail; Stuart E. Brown; Miguel A. Garcia-Garibay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6371 - 6379
• a: 31.576 ± 0.002 Å
• b: 7.1977 ± 0.0005 Å
• c: 12.2949 ± 0.0007 Å
• α: 90°
• β: 111.674 ± 0.006°
• γ: 90°
• Cell volume: 2596.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0586
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No