Information card for entry 4104472

Structure parameters

• Formula: C66 H66 Cl N4 O4 P
• Calculated formula: C66 H66 Cl N4 O4 P
• SMILES: c12ccc3ccccc3c1c1c(ccc3ccccc13)N[P+]1(N2)Nc2c(cc3ccccc3c2c2c(c(cc3ccccc23)c2ccccc2)N1)c1ccccc1.C(C)O.C(C)O.C(C)O.C(C)O.c1ccccc1.[Cl-]
• Title of publication: Chiral Arylaminophosphonium Barfates as a New Class of Charged Brønsted Acid for the Enantioselective Activation of Nonionic Lewis Bases
• Authors of publication: Daisuke Uraguchi; Daisuke Nakashima; Takashi Ooi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7242 - 7243
• a: 10.383 ± 0.003 Å
• b: 21.787 ± 0.006 Å
• c: 25.368 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5739 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No