Information card for entry 1574493

Structure parameters

• Formula: C20 H31 Cl4 N4 P3
• Calculated formula: C20 H31 Cl4 N4 P3
• SMILES: C1(C(CC(C)(C)N1c1c(cccc1C(C)C)C(C)C)(C)C)=P1=NP(Cl)(Cl)=NP(Cl)(Cl)=N1
• Title of publication: Multi-site reduction of hexachlorophosphazene to low-valent PN heterocycles and extension to the reduction of poly-chlorophosphazene
• Authors of publication: LaPierre, Etienne A.; Suvinen, Roope A.; Patrick, Brian O.; Tuononen, Heikki M.; Manners, Ian
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 9820 - 9832
• a: 10.7944 ± 0.0004 Å
• b: 14.744 ± 0.0006 Å
• c: 17.168 ± 0.0007 Å
• α: 90°
• β: 108.135 ± 0.001°
• γ: 90°
• Cell volume: 2596.61 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No