Information card for entry 4343965

Structure parameters

• Formula: C51 H49 F3 N4 O3 P2 S
• Calculated formula: C51 H49 F3 N4 O3 P2 S
• SMILES: P12N(P(N1c1c(cccc1)c1ccccc1)[N+](=CN2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1)c1ccccc1.c1(ccccc1)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: 10.42663 ± 0.00007 Å
• b: 14.30277 ± 0.0001 Å
• c: 31.0113 ± 0.0002 Å
• α: 90°
• β: 94.0975 ± 0.0006°
• γ: 90°
• Cell volume: 4612.88 ± 0.05 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• 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: 0.0366
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No