Information card for entry 1502540

Structure parameters

• Formula: C28 H25 F3 N O4 P S
• Calculated formula: C28 H25 F3 N O4 P S
• SMILES: [P+]1(CCN(c2ccccc12)c1ccc(OC)cc1)(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 9.6554 ± 0.0009 Å
• b: 18.4922 ± 0.0017 Å
• c: 14.7179 ± 0.0014 Å
• α: 90°
• β: 103.367 ± 0.002°
• γ: 90°
• Cell volume: 2556.7 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No