Information card for entry 4103593

Structure parameters

• Formula: C8 H17 Cl6 O4 P
• Calculated formula: C8 H17 Cl6 O4 P
• SMILES: [P](Cl)(Cl)(Cl)(Cl)(Cl)[Cl-].[OH+]1CCOCCOCCOCC1
• Title of publication: Crown Ether Complexes of HPCl6
• Authors of publication: Zin-Min Tun; Matthew J. Panzner; Vincenzo Scionti; Douglas Medvetz; Chrys Wesdemiotis; Wiley J. Youngs; Claire Tessier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17059 - 17061
• a: 7.638 ± 0.004 Å
• b: 12.046 ± 0.006 Å
• c: 17.893 ± 0.009 Å
• α: 90°
• β: 100.166 ± 0.009°
• γ: 90°
• Cell volume: 1620.4 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No