Information card for entry 1574497

Structure parameters

• Formula: C40 H62 Cl2 N5 P3
• Calculated formula: C40 H62 Cl2 N5 P3
• SMILES: [P]1(=NP(Cl)(Cl)=NP(=N1)=C1N(c2c(C(C)C)cccc2C(C)C)C(CC1(C)C)(C)C)=C1N(c2c(cccc2C(C)C)C(C)C)C(C)(C)CC1(C)C
• 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: 9.5514 ± 0.0002 Å
• b: 14.4875 ± 0.0004 Å
• c: 16.241 ± 0.0004 Å
• α: 93.285 ± 0.001°
• β: 93.598 ± 0.001°
• γ: 109.054 ± 0.001°
• Cell volume: 2112.83 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No