Information card for entry 7044608

Structure parameters

• Formula: C63 H49 F10 O6 P3 S2
• Calculated formula: C63 H49 F10 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: 15.9661 ± 0.0002 Å
• b: 19.1154 ± 0.0002 Å
• c: 19.1052 ± 0.0003 Å
• α: 90°
• β: 102.9 ± 0.0014°
• γ: 90°
• Cell volume: 5683.72 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No