Information card for entry 4123582

Structure parameters

• Chemical name: 1,4,7-triazonia-9-phosphatricyclo[5.3.2.1^4,9^]tridecane trichloride hydrate
• Formula: C9 H23.66 Cl3 N3 O1.33 P
• Calculated formula: C9 H23.6667 Cl3 N3 O1.33333 P
• SMILES: C1C[NH+]2CP3C[NH+](CC2)CC[NH+]1C3.[Cl-].[Cl-].[Cl-].O.O
• Title of publication: Water-Soluble Phosphine Capable of Dissolving Elemental Gold: The Missing Link between 1,3,5-Triaza-7-phosphaadamantane (PTA) and Verkade's Ephemeral Ligand.
• Authors of publication: Britvin, Sergey N.; Lotnyk, Andriy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 16
• Pages of publication: 5526 - 5535
• a: 15.5458 ± 0.0008 Å
• b: 7.0673 ± 0.0003 Å
• c: 40.9852 ± 0.0017 Å
• α: 90°
• β: 99.247 ± 0.005°
• γ: 90°
• Cell volume: 4444.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No