Information card for entry 4343966

Structure parameters

• Formula: C55 H63 Cl6 F3 N4 O3 P2 S
• Calculated formula: C55 H63 Cl6 F3 N4 O3 P2 S
• SMILES: P12N(P(N1C(c1ccccc1)c1ccccc1)[N+](=CN2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.ClCCl.ClCCl.ClCCl
• 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: 19.1547 ± 0.0006 Å
• b: 15.5003 ± 0.0004 Å
• c: 20.9894 ± 0.0007 Å
• α: 90°
• β: 111.046 ± 0.004°
• γ: 90°
• Cell volume: 5816.1 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.1243
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1936
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No