Information card for entry 1574496

Structure parameters

• Formula: C20 H31 Cl4 N4 P3 S
• Calculated formula: C20 H31 Cl4 N4 P3 S
• SMILES: C1(C(CC(C)(C)[N+]=1c1c(cccc1C(C)C)C(C)C)(C)C)P1(=NP(Cl)(Cl)=NP(Cl)(Cl)=N1)[S-]
• 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: 12.3147 ± 0.0008 Å
• b: 14.3846 ± 0.0009 Å
• c: 15.9115 ± 0.001 Å
• α: 90°
• β: 101.938 ± 0.002°
• γ: 90°
• Cell volume: 2757.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No