Information card for entry 4125092

Structure parameters

• Formula: C33 H59 K N5 O7 P
• Calculated formula: C33 H59 K N5 O7 P
• SMILES: [n-]1nnpc1C12CC3CC(CC(C3)C2)C1.[K]1234567[N]89CC[O]1CC[O]2CC[N]7(CC[O]4CC[O]3CC8)CC[O]6CC[O]5CC9.O1CCCC1
• Title of publication: A Molecular Precursor to Phosphaethyne and Its Application in Synthesis of the Aromatic 1,2,3,4-Phosphatriazolate Anion.
• Authors of publication: Transue, Wesley J.; Velian, Alexandra; Nava, Matthew; Martin-Drumel, Marie-Aline; Womack, Caroline C.; Jiang, Jun; Hou, Gao-Lei; Wang, Xue-Bin; McCarthy, Michael C.; Field, Robert W.; Cummins, Christopher C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 21
• Pages of publication: 6731 - 6734
• a: 11.0044 ± 0.0017 Å
• b: 12.0737 ± 0.0019 Å
• c: 13.946 ± 0.002 Å
• α: 83.904 ± 0.003°
• β: 82.249 ± 0.003°
• γ: 85.085 ± 0.003°
• Cell volume: 1820.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No