Information card for entry 1574501

Structure parameters

• Formula: C40 H62 Cl2 N5 P3 Se2
• Calculated formula: C40 H62 Cl2 N5 P3 Se2
• SMILES: C1(C(CC(C)(C)[N+]=1c1c(cccc1C(C)C)C(C)C)(C)C)[P@]1(=N[P@](C2C(CC(C)(C)[N+]=2c2c(cccc2C(C)C)C(C)C)(C)C)(=NP(=N1)(Cl)Cl)[Se-])[Se-].C1(C(CC(C)(C)[N+]=1c1c(cccc1C(C)C)C(C)C)(C)C)[P@@]1(=N[P@@](C2C(CC(C)(C)[N+]=2c2c(cccc2C(C)C)C(C)C)(C)C)(=NP(=N1)(Cl)Cl)[Se-])[Se-]
• 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: 17.9105 ± 0.0007 Å
• b: 9.9902 ± 0.0004 Å
• c: 25.0966 ± 0.001 Å
• α: 90°
• β: 100.54 ± 0.002°
• γ: 90°
• Cell volume: 4414.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No