Information card for entry 1502542

Structure parameters

• Formula: C35 H27 Cl3 F3 N2 O5 P S
• Calculated formula: C35 H27 Cl3 F3 N2 O5 P S
• SMILES: [P+]1(c2ccccc2N(C(=C1)c1ccccc1)c1cc(N(=O)=O)ccc1C)(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].C(Cl)(Cl)Cl
• 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: 10.6951 ± 0.0008 Å
• b: 13.5333 ± 0.0011 Å
• c: 23.7192 ± 0.0017 Å
• α: 90°
• β: 96.348 ± 0.002°
• γ: 90°
• Cell volume: 3412.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0471
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No