Information card for entry 4127223

Structure parameters

• Formula: C34 H52 N P
• Calculated formula: C34 H52 N P
• SMILES: P12C(=C3N(C4[C@@]1(C(C)C)C=C[C@H](C2)C=4C(C)C)C(CC3(CC)CC)(C)C)C12CC3CC(C1)CC(C2)C3.P12C(=C3N(C4[C@]1(C(C)C)C=C[C@@H](C2)C=4C(C)C)C(CC3(CC)CC)(C)C)C12CC3CC(C1)CC(C2)C3
• Title of publication: Reversible Intramolecular Cycloaddition of Phosphaalkene to an Arene Ring.
• Authors of publication: Liu, Liu Leo; Zhou, Jiliang; Cao, Levy L.; Kim, Youngsuk; Stephan, Douglas W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 20
• Pages of publication: 8083 - 8087
• a: 16.497 ± 0.002 Å
• b: 8.9713 ± 0.001 Å
• c: 20.61 ± 0.002 Å
• α: 90°
• β: 105.159 ± 0.004°
• γ: 90°
• Cell volume: 2944.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No