Information card for entry 4030079

Structure parameters

• Formula: C34 H29 B F4 N2
• Calculated formula: C34 H29 B F4 N2
• SMILES: c1ccc2c(c3c(c4c2cccn4)C2(c4ccccc4)[C@@H]4CC[C@H]2[C@H]2CC[C@@H]4C32c2ccccc2)[nH+]1.[B](F)(F)(F)[F-]
• Title of publication: Deformative Transition of the Menschutkin Reaction and Helical Atropisomers in a Congested Polyheterocyclic System.
• Authors of publication: Chang, Yung-Yu; Ho, Tse-Lok; Chung, Wen-Sheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 9970
• a: 8.271 ± 0.0005 Å
• b: 12.9503 ± 0.0008 Å
• c: 24.7661 ± 0.0014 Å
• α: 90°
• β: 99.143 ± 0.004°
• γ: 90°
• Cell volume: 2619 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1042
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No