Information card for entry 4128478

Structure parameters

• Formula: C27 H33 O6 P3
• Calculated formula: C27 H33 O6 P3
• SMILES: P1(=O)(OP(=O)(OP(=O)(O1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Ring-Opening Polymerization of Cyclic Phosphonates: Access to Inorganic Polymers with a P^V-O Main Chain.
• Authors of publication: Arz, Marius I.; Annibale, Vincent T.; Kelly, Nicole L.; Hanna, John V.; Manners, Ian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 7
• Pages of publication: 2894 - 2899
• a: 8.4177 ± 0.0006 Å
• b: 17.2187 ± 0.0017 Å
• c: 9.4319 ± 0.0007 Å
• α: 90°
• β: 108.594 ± 0.006°
• γ: 90°
• Cell volume: 1295.72 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0902
• 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