Information card for entry 4034634

Structure parameters

• Formula: C29 H35 B F4 N P S
• Calculated formula: C29 H35 B F4 N P S
• SMILES: S1[C@@]2(N(CC)CC)[C@@]([P+](c3c1cccc3)(c1ccccc1)c1ccccc1)([C@@H]2CC)CC.[B](F)(F)(F)[F-].S1[C@]2(N(CC)CC)[C@]([P+](c3c1cccc3)(c1ccccc1)c1ccccc1)([C@H]2CC)CC.[B](F)(F)(F)[F-]
• Title of publication: Cyclopropeniminium Ions Exhibit Unique Reactivity Profiles with Bioorthogonal Phosphines.
• Authors of publication: Heiss, Tyler K.; Prescher, Jennifer A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 7443 - 7448
• a: 9.3487 ± 0.0015 Å
• b: 10.2759 ± 0.0016 Å
• c: 14.892 ± 0.002 Å
• α: 77.916 ± 0.002°
• β: 79.1443 ± 0.0019°
• γ: 89.242 ± 0.002°
• Cell volume: 1373.4 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No