Information card for entry 4129437

Structure parameters

• Formula: C37 H29 Cl2 F6 N O4 P2 S2
• Calculated formula: C37 H29 Cl2 F6 N O4 P2 S2
• SMILES: P(c1ccccc1)(c1c2c([PH+](c3ccccc3)c3ccccc3)cccc2ccc1)c1ccccc1.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.ClCCl
• Title of publication: 1,2-Diphosphonium dication: a strong P-based Lewis acid in frustrated lewis pair (FLP)-activations of B-H, Si-H, C-H, and H-H bonds.
• Authors of publication: Holthausen, Michael H.; Bayne, Julia M.; Mallov, Ian; Dobrovetsky, Roman; Stephan, Douglas W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 23
• Pages of publication: 7298 - 7301
• a: 11.1735 ± 0.0005 Å
• b: 24.0997 ± 0.001 Å
• c: 27.9588 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7528.7 ± 0.5 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No