Information card for entry 4132042

Structure parameters

• Formula: C128.45 H146.48 Br4.81 I12 N24 Zn6
• Calculated formula: C128.444 H146.476 Br4.804 I12 N24 Zn6
• Title of publication: Stereospecific Ring Contraction of Bromocycloheptenes through Dyotropic Rearrangements via Nonclassical Carbocation-Anion Pairs.
• Authors of publication: Goh, Shermin S.; Champagne, Pier Alexandre; Guduguntla, Sureshbabu; Kikuchi, Takashi; Fujita, Makoto; Houk, K. N.; Feringa, Ben L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 15
• Pages of publication: 4986 - 4990
• a: 35.1167 ± 0.0005 Å
• b: 14.8989 ± 0.0002 Å
• c: 30.9479 ± 0.0004 Å
• α: 90°
• β: 101.33 ± 0.001°
• γ: 90°
• Cell volume: 15876.4 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No