Information card for entry 4106038

Structure parameters

• Formula: C12 H12 I2
• Calculated formula: C12 H12 I2
• SMILES: IC#CC12CCC(CC1)(CC2)C#CI
• 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: 13.9129 ± 0.001 Å
• b: 13.9129 ± 0.001 Å
• c: 16.236 ± 0.002 Å
• α: 79.081 ± 0.007°
• β: 65.96 ± 0.007°
• γ: 60.573 ± 0.006°
• Cell volume: 2499.7 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No