Information card for entry 4343961

Structure parameters

• Formula: C20 H25 F3 N2 O3 S
• Calculated formula: C20 H25 F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[NH+](=CNc1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 9.07647 ± 0.00017 Å
• b: 15.1715 ± 0.0002 Å
• c: 15.545 ± 0.0006 Å
• α: 87.363 ± 0.002°
• β: 83.254 ± 0.002°
• γ: 86.9177 ± 0.0014°
• Cell volume: 2121.01 ± 0.1 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No