Information card for entry 7044605

Structure parameters

• Formula: C68 H52 Au Cl F9 O3 P3 S
• Calculated formula: C68 H52 Au Cl F9 O3 P3 S
• Title of publication: Donor‒acceptor interactions in tri(phosphonio)methanide dications [(Ph3P)2CP(X)Ph2]2+ (X = H, Me, CN, NCS, OH, Cl, OTf, F)
• Authors of publication: Yogendra, S.; Hennersdorf, F.; Bauzá, A.; Frontera, A.; Fischer, R.; Weigand, J. J.
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 20.2596 ± 0.0008 Å
• b: 15.5226 ± 0.0006 Å
• c: 21.3905 ± 0.0008 Å
• α: 90°
• β: 116.787 ± 0.002°
• γ: 90°
• Cell volume: 6005 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No