Information card for entry 1502541

Structure parameters

• Formula: C29 H27 F3 N O4 P S
• Calculated formula: C29 H27 F3 N O4 P S
• SMILES: [P+]1(c2c(OC)cccc2N(CC1)c1ccc(cc1)C)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Insertion of benzynes into the P═N Bond of P-alkenyl(alkynyl)-λ5-phosphazenes.
• Authors of publication: Alajarin, Mateo; Lopez-Leonardo, Carmen; Raja, Rosalia; Orenes, Raul-Angel
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5668 - 5671
• a: 13.3873 ± 0.0013 Å
• b: 12.8784 ± 0.0012 Å
• c: 15.8361 ± 0.0015 Å
• α: 90°
• β: 102.499 ± 0.002°
• γ: 90°
• Cell volume: 2665.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.269
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No