Information card for entry 4121400

Structure parameters

• Formula: C54 H76 N4 O6 P2
• Calculated formula: C54 H76 N4 O6 P2
• SMILES: [O-]P(=O)(c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)P(=O)(c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O-].O.O
• 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: 12.9724 ± 0.0008 Å
• b: 14.6285 ± 0.0009 Å
• c: 14.8116 ± 0.0009 Å
• α: 90°
• β: 102.335 ± 0.001°
• γ: 90°
• Cell volume: 2745.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0868
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No