Information card for entry 7044609

Structure parameters

• Formula: C52 H43 F5 N O3 P3 S
• Calculated formula: C52 H43 F5 N O3 P3 S
• SMILES: [P+](c1ccccc1)(C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)P(F)(F)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.N#CC
• 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: 9.9625 ± 0.0004 Å
• b: 18.98 ± 0.001 Å
• c: 24.0879 ± 0.0011 Å
• α: 90°
• β: 101.354 ± 0.004°
• γ: 90°
• Cell volume: 4465.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No