Information card for entry 4120950

Structure parameters

• Formula: C43 H48 Br N8 P
• Calculated formula: C43 H48 Br N8 P
• SMILES: [Br-].[P+]12(N[C@@H](c3ccccc3)[C@@H](N3C(=N1)N(CC3)C)c1ccccc1)N[C@H]([C@@H](N1C(=N2)N(CC1)C)c1ccccc1)c1ccccc1.c1c(C)cccc1
• 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: 9.81931 ± 0.00018 Å
• b: 10.04597 ± 0.00018 Å
• c: 39.4865 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3895.13 ± 0.12 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No