Information card for entry 4120949

Structure parameters

• Formula: C52 H56 Cl N8 O P
• Calculated formula: C52 H56 Cl N8 O P
• SMILES: [Cl-].[P+]12(N=C3N(CCN3[C@H]([C@@H](N1)c1ccccc1)c1ccccc1)Cc1ccccc1)N=C1N(CCN1[C@@H](c1ccccc1)[C@@H](N2)c1ccccc1)Cc1ccccc1.O1CCCC1
• Title of publication: Development of a Chiral Bis(guanidino)iminophosphorane as an Uncharged Organosuperbase for the Enantioselective Amination of Ketones
• Authors of publication: Tadahiro Takeda; Masahiro Terada
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15306 - 15309
• a: 14.52 ± 0.02 Å
• b: 22.794 ± 0.003 Å
• c: 14.8 ± 0.06 Å
• α: 90°
• β: 113.303 ± 0.003°
• γ: 90°
• Cell volume: 4499 ± 19 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No