Information card for entry 4123579

Structure parameters

• Common name: TACN
• Chemical name: 1,4,7-triazacyclononane
• Formula: C6 H15 N3
• Calculated formula: C6 H15 N3
• SMILES: C1CNCCNCCN1
• 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: 14.7746 ± 0.0008 Å
• b: 11.4265 ± 0.0006 Å
• c: 8.8009 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1485.79 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No