Information card for entry 7044606

Structure parameters

• Formula: C54 H42 Cl F7 O6 P3 S2
• Calculated formula: C54 H42 Cl F7 O6 P3 S2
• 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: 15.7907 ± 0.00012 Å
• b: 14.73004 ± 0.00009 Å
• c: 22.03564 ± 0.00018 Å
• α: 90°
• β: 100.299 ± 0.0008°
• γ: 90°
• Cell volume: 5042.86 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No