Information card for entry 4036999

Structure parameters

• Formula: C18 H16 I2
• Calculated formula: C18 H16 I2
• SMILES: IC12C3([C@@H]4[C@@H]5[C@H]1[C@H]2[C@H]([C@H]34)C5)C12C3(I)[C@@H]4[C@@H]5[C@H]1[C@H]2[C@H]([C@H]34)C5.IC12C3([C@H]4[C@H]5[C@@H]1[C@@H]2[C@@H]([C@@H]34)C5)C12C3(I)[C@H]4[C@H]5[C@@H]1[C@@H]2[C@@H]([C@@H]34)C5
• Title of publication: Structures and Rotational Barriers of a Diiodobinorsnoutane: Energetic Preference for Gauche Conformation.
• Authors of publication: Herres, Joseph P.; Moran, Caitlin A.; Forman, Mark A.; Hall, James E.; McCauley, Jr, John P; Pivonka, Don E.; Wesolowski, Steven S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6862 - 6866
• a: 25.615 ± 0.003 Å
• b: 9.9269 ± 0.0012 Å
• c: 24.134 ± 0.003 Å
• α: 90°
• β: 91.404 ± 0.002°
• γ: 90°
• Cell volume: 6134.9 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No