Information card for entry 4117099

Structure parameters

• Common name: Tetrakis(triphenylphosphine oxide)-diethynylbenzene-bis(water) clathrate
• Formula: C82 H70 O6 P4
• Calculated formula: C82 H70 O6 P4
• SMILES: c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.O.c1(C#C)ccc(cc1)C#C.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: A Triphenylphoshine Oxide-Water Aggregate Facilitates an Exceptionally Short C-H...O Hydrogen Bond
• Authors of publication: Benson M. Kariuki; Kenneth D. M. Harris; Douglas Philp; James M. A. Robinson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 12679 - 12680
• a: 9.7929 ± 0.0008 Å
• b: 20.9698 ± 0.0015 Å
• c: 8.8836 ± 0.0006 Å
• α: 101.143 ± 0.003°
• β: 102.256 ± 0.004°
• γ: 86.064 ± 0.002°
• Cell volume: 1748.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.1115
• Goodness-of-fit parameter for all reflections: 1.126
• Goodness-of-fit parameter for significantly intense reflections: 1.135
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No