Information card for entry 4125091

Structure parameters

• Formula: C45 H38 P2
• Calculated formula: C45 H38 P2
• 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: 14.8855 ± 0.0008 Å
• b: 11.3406 ± 0.0006 Å
• c: 20.3764 ± 0.0011 Å
• α: 90°
• β: 94.041 ± 0.0011°
• γ: 90°
• Cell volume: 3431.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No