Information card for entry 4343964

Structure parameters

• Formula: C34 H53 F3 N4 O3 P2 S
• Calculated formula: C34 H53 F3 N4 O3 P2 S
• SMILES: P12N(P(N1C(C)(C)C)[N+](=CN2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(C)(C)C.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: 10.676 ± 0.006 Å
• b: 14.087 ± 0.008 Å
• c: 24.69 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3713 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No