Information card for entry 4121399

Structure parameters

• Formula: C54 H72 N4 O4 P2
• Calculated formula: C54 H72 N4 O4 P2
• SMILES: c1(c(cccc1C(C)C)C(C)C)[n+]1c(P(=O)([O-])P(=O)(c2n(cc[n+]2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[O-])n(cc1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Splitting Molecular Oxygen en Route to a Stable Molecule Containing Diphosphorus Tetroxide
• Authors of publication: Yuzhong Wang; Yaoming Xie; Pingrong Wei; Henry F. Schaefer; Paul von R. Schleyer; Gregory H. Robinson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 19139 - 19142
• a: 13.842 ± 0.005 Å
• b: 12.699 ± 0.005 Å
• c: 15.101 ± 0.006 Å
• α: 90°
• β: 94.131 ± 0.017°
• γ: 90°
• Cell volume: 2647.6 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1198
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No