Information card for entry 4123408

Structure parameters

• Chemical name: (S)-N-isopropyl-N-methyl-2-ammonium-2'-bis(pentafluorophenyl)- hydroborate-1,1'-binaphthalen
• Formula: C43 H32 B F10 N
• Calculated formula: C43 H32 B F10 N
• SMILES: [BH](c1ccc2ccccc2c1c1c(ccc2ccccc12)[NH+](C)C(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1ccccc1C
• Title of publication: Chiral molecular tweezers: synthesis and reactivity in asymmetric hydrogenation.
• Authors of publication: Lindqvist, Markus; Borre, Katja; Axenov, Kirill; Kótai, Bianka; Nieger, Martin; Leskelä, Markku; Pápai, Imre; Repo, Timo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 12
• Pages of publication: 4038 - 4041
• a: 9.7066 ± 0.0001 Å
• b: 18.4257 ± 0.0002 Å
• c: 20.1642 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3606.39 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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 all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No