Information card for entry 4130987

Structure parameters

• Formula: C20 H7 F9 N2
• Calculated formula: C20 H7 F9 N2
• Title of publication: Orbital Crossings Activated through Electron Injection: Opening Communication between Orthogonal Orbitals in Anionic C1-C5 Cyclizations of Enediynes.
• Authors of publication: Peterson, Paul W.; Shevchenko, Nikolay; Breiner, Boris; Manoharan, Mariappan; Lufti, Forat; Delaune, Jess; Kingsley, Margaret; Kovnir, Kirill; Alabugin, Igor V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 48
• Pages of publication: 15617 - 15628
• a: 7.7605 ± 0.0011 Å
• b: 9.9453 ± 0.0014 Å
• c: 22.343 ± 0.003 Å
• α: 90°
• β: 100.129 ± 0.004°
• γ: 90°
• Cell volume: 1697.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No