Information card for entry 4120919

Structure parameters

• Formula: C30.5 H33 B Cl F4 N3 O
• Calculated formula: C30.5 H33 B Cl F4 N3 O
• SMILES: ClCCl.[B](F)(F)(F)[F-].O=C(C([n+]1ccccc1)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)c1ccccc1
• Title of publication: Nucleophilicity Parameters of Pyridinium Ylides and Their Use in Mechanistic Analyses
• Authors of publication: Dominik S. Allgäuer; Peter Mayer; Herbert Mayr
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15216 - 15224
• a: 10.908 ± 0.0002 Å
• b: 18.0229 ± 0.0003 Å
• c: 30.272 ± 0.0005 Å
• α: 90°
• β: 98.2496 ± 0.0009°
• γ: 90°
• Cell volume: 5889.71 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.1601
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2581
• Weighted residual factors for all reflections included in the refinement: 0.3056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No