Information card for entry 4343960

Structure parameters

• Formula: C14 H11 F5 N2 O3 S
• Calculated formula: C14 H11 F5 N2 O3 S
• SMILES: Fc1ccc([NH+]=CNc2ccc(F)cc2)cc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Structures, Electronics, and Reactivity of Strained Phosphazane Cages: A Combined Experimental and Computational Study.
• Authors of publication: Roth, Torsten; Vasilenko, Vladislav; Wadepohl, Hubert; Wright, Dominic S.; Gade, Lutz H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 7636 - 7644
• a: 8.541 ± 0.004 Å
• b: 8.929 ± 0.003 Å
• c: 11.603 ± 0.005 Å
• α: 98.045 ± 0.009°
• β: 105.615 ± 0.006°
• γ: 111.101 ± 0.008°
• Cell volume: 767 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No