Information card for entry 4127932

Structure parameters

• Common name: (PPN)(H2NEt2)(P3O8NEt2)
• Formula: C44 H52 N3 O8 P5
• Calculated formula: C44 H52 N3 O8 P5
• SMILES: [P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.P1(=O)(OP(=O)([O-])OP(=O)(O1)N(CC)CC)[O-].[NH2+](CC)CC
• Title of publication: Functionalization of Intact Trimetaphosphate: A Triphosphorylating Reagent for C, N, and O Nucleophiles.
• Authors of publication: Shepard, Scott M.; Cummins, Christopher C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 5
• Pages of publication: 1852 - 1856
• a: 8.851 ± 0.0006 Å
• b: 33.631 ± 0.002 Å
• c: 14.7539 ± 0.0007 Å
• α: 90°
• β: 93.551 ± 0.002°
• γ: 90°
• Cell volume: 4383.3 ± 0.4 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: 0.0394
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No