Information card for entry 4129554

Structure parameters

• Formula: C9 H10 I2
• Calculated formula: C9 H10 I2
• SMILES: Ic1c(c(I)c(cc1C)C)C
• Title of publication: Collective In-Plane Molecular Rotator Based on Dibromoiodomesitylene π-Stacks.
• Authors of publication: Ichikawa, Jun-ichi; Hoshino, Norihisa; Takeda, Takashi; Akutagawa, Tomoyuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 40
• Pages of publication: 13155 - 13160
• a: 8.4062 Å
• b: 6.9907 Å
• c: 18.0839 Å
• α: 90°
• β: 103.591°
• γ: 90°
• Cell volume: 1032.95 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0701
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No