Information card for entry 4125093

Structure parameters

• Formula: C7 H19 N6 P S
• Calculated formula: C7 H19 N6 P S
• SMILES: [S+](N(C)C)(N(C)C)N(C)C.p1c[n-]nn1
• 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: 6.0072 ± 0.0005 Å
• b: 10.1348 ± 0.0009 Å
• c: 10.3082 ± 0.0009 Å
• α: 90.002 ± 0.002°
• β: 89.996 ± 0.002°
• γ: 83.296 ± 0.002°
• Cell volume: 623.29 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No