Information card for entry 4343962

Structure parameters

• Formula: C21 H27 Cl F2 N4 P2
• Calculated formula: C21 H27 Cl F2 N4 P2
• SMILES: ClP1N(P(N(/C=N/c2ccc(F)cc2)c2ccc(F)cc2)N1C(C)(C)C)C(C)(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: 15.033 ± 0.007 Å
• b: 8.299 ± 0.004 Å
• c: 18.767 ± 0.01 Å
• α: 90°
• β: 92.256 ± 0.009°
• γ: 90°
• Cell volume: 2340 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No